Benzylthiocarbonyl chloride

HCID 19906501

Notes Reactions

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Basic information

Standard SMILES: S=C(Cl)Cc1ccccc1
InChIKey: UJXIOVIFPTXDHU-UHFFFAOYSA-N
Molecular formula: C8H7ClS
Average molar mass: 170.66 g/mol

Names & identifiers

Preferred name: Benzylthiocarbonyl chloride
IUPAC: 2-phenylethanethioyl chloride

Names & synonyms

benzylthiocarbonyl chloridePhenylthioacetic acid chloride2-phenylthioacetyl chloridealpha-phenylthioacetyl chlorideSCHEMBL2424223UJXIOVIFPTXDHU-UHFFFAOYSA-N

Database identifiers

PubChem CID: 19906501
Nikkaji: J1.753.286C

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 32.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 116

Related reactions

13 records

New reaction record

HRID 135631As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 328338As reactantuspto-grants-1977_04

HRID 581606As productuspto-grants-1999_07

HRID 635016As productuspto-grants-2001_02

HRID 812250As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 851587As reactantuspto-grants-1983_05

HRID 941195As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1123694As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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