CAS No.: 93718-83-3 — 2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione (NSC 95397)

1. Primary Information

English name:	2,3-Bis(2-hydroxyethylthio)-1,4-naphthalenedione
CAS No.:	93718-83-3
Molecular formula:	C₁₄H₁₄O₄S₂
Molecular weight:	310.4 g/mol
SMILES:	C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO
Structural class:
Other identifiers:	2,3-bis(2-hydroxyethylsulfanyl)-(1,4)naphthoquinone NSC 95397 NSC95397

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	95%	608	-20℃	in stock	-
Kehua Intelligence	10mg	95%	1056	-20℃	in stock	-
Kehua Intelligence	25mg	95%	2432	-20℃	in stock	-
Kehua Intelligence	100mg	95%	4352	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 34 35 0 0 0 0 0 0 0999 V2000 -1.8206 1.5018 -0.6997 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -1.4982 0.6974 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 2.4267 -1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -2.4234 1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 2.5583 0.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4396 -2.5681 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1693 0.6312 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -0.6307 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 0.6153 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3792 -0.6040 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9039 1.3156 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -1.3100 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 1.2610 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -1.2654 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 0.6264 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5894 -0.6357 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0612 2.4013 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 -2.3985 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 3.3185 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -3.3220 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 2.2458 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -2.2504 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 1.1170 -0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 -1.1302 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 1.6746 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1683 2.9925 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 -1.6722 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1637 -2.9850 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 4.0710 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 3.8372 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -4.0741 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 -3.8411 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 3.1832 0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1807 -3.1968 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 19 1 0 0 0 0 5 33 1 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2,3-bis(2-hydroxyethylsulfanyl)naphthalene-1,4-dione

4.2 InChI

InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)