O-(3,7-dimethyloctyl) N-methylcarbamothioate

HCID 3004100

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Basic information

CAS: 97457-41-5
Standard SMILES: CNC(=S)OCCC(C)CCCC(C)C
InChIKey: ROFSWVDUYGCIAG-UHFFFAOYSA-N
Molecular formula: C12H25NOS
Average molar mass: 231.4 g/mol
Monoisotopic mass: 231.16568559

Names & identifiers

Preferred name: O-(3,7-dimethyloctyl) N-methylcarbamothioate
IUPAC: O-(3,7-dimethyloctyl) N-methylcarbamothioate

Names & synonyms

NSC627364O-(3,7-dimethyloctyl) N-methylcarbamothioateCHEMBL1998347DTXSID001201403NSC-62736497457-41-5NCI60_008685O-(3,7-Dimethyloctyl) methylthiocarbamateO-(3,7-Dimethyloctyl) methylcarbamothioateCarbamothioic acid, methyl-, O-(3,7-dimethyloctyl) ester

Database identifiers

CAS: 97457-41-5
PubChem CID: 3004100
DTXSID: DTXSID001201403
ChEMBL: CHEMBL1998347

Properties

Computed structural properties

XLogP: 4.7
Topological polar surface area: 53.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 15
Formal charge: 0
Complexity: 171

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