1,3-Dithiolane, 4-bromomethyl-2-phenyl-

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Basic information

CAS: 35128-29-1
Standard SMILES: BrCC1CSC(c2ccccc2)S1
InChIKey: VLCNHILPYWCOQE-UHFFFAOYSA-N
Molecular formula: C10H11BrS2
Average molar mass: 275.2 g/mol
Monoisotopic mass: 273.94856

Names & identifiers

Preferred name: 1,3-Dithiolane, 4-bromomethyl-2-phenyl-
IUPAC: 4-(bromomethyl)-2-phenyl-1,3-dithiolane

Names & synonyms

35128-29-11,3-DITHIOLANE, 4-BROMOMETHYL-2-PHENYL-RefChem:10529434-Bromomethyl-2-phenyl-1,3-dithiolaneBRN 01562824-(bromomethyl)-2-phenyl-1,3-dithiolane5-19-01-00468 (Beilstein Handbook Reference)SCHEMBL11791198DTXSID30956561VLCNHILPYWCOQE-UHFFFAOYSA-N4-Bromomethyl 2-Phenyl 1,3-Dithiolane

Database identifiers

CAS: 35128-29-1
PubChem CID: 37059
DTXSID: DTXSID30956561
Nikkaji: J91.137B

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 50.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 157

Related reactions

2 records

New reaction record

HRID 1605064As productuspto-grants-1976_04

HRID 2139773As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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