CAS No.: 686-07-7 — Methyl diethyldithiocarbamate (S-甲基N,N二乙基二硫代氨基甲酸)

1. Primary Information

English name:	Methyl diethyldithiocarbamate
CAS No.:	686-07-7
Molecular formula:	C₆H₁₃NS₂
Molecular weight:	163.3 g/mol
SMILES:	CCN(CC)C(=S)SC
Structural class:
Other identifiers:	diethyldithiocarbamate methyl ester diethylthiocarbamic acid methyl ester Me-DTC methyl diethyldithiocarbamate

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	50mg	≥98%	1200	2-8°C	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 21 0 0 0 0 0 0 0999 V2000 -2.1004 -0.5636 0.3180 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 2.0312 1.1106 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 -0.0729 0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.6739 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -1.4303 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 1.4218 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 -2.4225 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 0.4775 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -0.1151 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7883 1.3810 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6408 -0.0203 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -1.7524 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 -1.4345 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 0.7342 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 2.1334 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 1.9786 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 -2.1663 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -2.4490 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -3.4295 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 -0.7362 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -0.2762 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 0.9332 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl N,N-diethylcarbamodithioate

4.2 InChI

InChI=1S/C6H13NS2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3

4.3 InChIKey

JYRXPFCUABYLPD-UHFFFAOYSA-N

4.4 Canonical SMILES

CCN(CC)C(=S)SC

4.5 Isomeric SMILES

4.6 SDF file

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5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

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5.4 Infrared spectroscopy (IR)

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5.5 Ultraviolet/visible spectroscopy (UV/Vis)

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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)