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S-methyl diethylcarbamothioate

CAT: 1596-AR-D02005-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D02005-01Size:10 Units
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CAS Number
37174-63-3
Synonyms
S-methyl diethylcarbamothioate; Diethyl-carbamothioic Acid S-Methyl Ester; Diethylthio-carbamic Acid S-Methyl Ester; S-Methyl N, N-Diethylthiocarbamate
Molecular Formula
C6H13NOS
Molecular Weight
147.24
API Name
Disulfiram

Chemical Information

S-Methyl N,N-diethylthiocarbamate

structure in first source

CAS Number37174-63-3
PubChem CID119467
IUPAC NameS-methyl N,N-diethylcarbamothioate
Molecular FormulaC6H13NOS
Molecular Weight147.24
XLogP1.4
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count9
Formal Charge0
Complexity91
SMILES
CCN(CC)C(=O)SC
InChI
InChI=1S/C6H13NOS/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3
InChIKey
AQTFQQHFHGBCPG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S-Methyl N,N-diethylthiocarbamate
CAS: 37174-63-3
CID: 119467
Formula: C6H13NOS
MW: 147.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight147.24
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass147.07178521
Monoisotopic Mass147.07178521
Topological Polar Surface Area45.6 Ų
Heavy Atom Count9
Formal Charge0
Complexity91.1
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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