2-phenylsulfanylacetyl chloride

C8H7ClOS — CID 4063350

IUPAC2-phenylsulfanylacetyl chloride
SMILESO=C(Cl)CSc1ccccc1
InChIInChI=1S/C8H7ClOS/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyTWOLQIUHVMTAAE-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.54
Rot. Bonds3

About 2-phenylsulfanylacetyl chloride

2-phenylsulfanylacetyl chloride (PubChem CID 4063350) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is 2-phenylsulfanylacetyl chloride.

Molecular Properties

Compound Name2-phenylsulfanylacetyl chloride
PubChem CID4063350
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name2-phenylsulfanylacetyl chloride
SMILESO=C(Cl)CSc1ccccc1
InChIInChI=1S/C8H7ClOS/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyTWOLQIUHVMTAAE-UHFFFAOYSA-N
XLogP2.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylacetyl chloride?
The IUPAC name of 2-phenylsulfanylacetyl chloride (CID 4063350) is 2-phenylsulfanylacetyl chloride.
What is the SMILES notation for 2-phenylsulfanylacetyl chloride?
The canonical SMILES for 2-phenylsulfanylacetyl chloride is O=C(Cl)CSc1ccccc1.
What is the InChIKey of 2-phenylsulfanylacetyl chloride?
The InChIKey is TWOLQIUHVMTAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-phenylsulfanylacetyl chloride?
2-phenylsulfanylacetyl chloride has a molecular weight of 186.66 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylacetyl chloride is sourced from PubChem (CID 4063350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).