Pyrimidine, 4,6-dichloro-2-[(phenylmethyl)thio]-

HCID 470488

Notes Reactions

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Basic information

CAS: 148020-96-6
Standard SMILES: Clc1cc(Cl)nc(SCc2ccccc2)n1
InChIKey: OSSXOGKDVQWILL-UHFFFAOYSA-N
Molecular formula: C11H8Cl2N2S
Average molar mass: 271.2 g/mol
Monoisotopic mass: 269.9785248

Names & identifiers

Preferred name: Pyrimidine, 4,6-dichloro-2-[(phenylmethyl)thio]-
IUPAC: 2-benzylsulfanyl-4,6-dichloropyrimidine

Names & synonyms

Pyrimidine, 4,6-dichloro-2-[(phenylmethyl)thio]-148020-96-62-(Benzylthio)-4,6-dichloropyrimidine2-(BENZYLSULFANYL)-4,6-DICHLOROPYRIMIDINESCHEMBL489903CHEMBL124489DTXSID00332873OSSXOGKDVQWILL-UHFFFAOYSA-N2-Benzylsulfanyl-4,6-dichloro-pyrimidineDB-3127824,6-Dichloro-2-[(phenylmethyl)thio]pyrimidine

Database identifiers

CAS: 148020-96-6
PubChem CID: 470488
DTXSID: DTXSID00332873
ChEMBL: CHEMBL124489
Nikkaji: J1.016.747G

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 51.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 202

Related reactions

2 records

New reaction record

HRID 137684As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 729649As reactantuspto-grants-2009_09

Compound notes

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