1-chloro-3-phenylsulfanylbutan-2-one

C10H11ClOS — CID 586281

IUPAC1-chloro-3-phenylsulfanylbutan-2-one
SMILESCC(Sc1ccccc1)C(=O)CCl
InChIInChI=1S/C10H11ClOS/c1-8(10(12)7-11)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyZWNSGIHDEAXRCQ-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.98
Rot. Bonds4

About 1-chloro-3-phenylsulfanylbutan-2-one

1-chloro-3-phenylsulfanylbutan-2-one (PubChem CID 586281) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-chloro-3-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name1-chloro-3-phenylsulfanylbutan-2-one
PubChem CID586281
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name1-chloro-3-phenylsulfanylbutan-2-one
SMILESCC(Sc1ccccc1)C(=O)CCl
InChIInChI=1S/C10H11ClOS/c1-8(10(12)7-11)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyZWNSGIHDEAXRCQ-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-phenylsulfanylbutan-2-one?
The IUPAC name of 1-chloro-3-phenylsulfanylbutan-2-one (CID 586281) is 1-chloro-3-phenylsulfanylbutan-2-one.
What is the SMILES notation for 1-chloro-3-phenylsulfanylbutan-2-one?
The canonical SMILES for 1-chloro-3-phenylsulfanylbutan-2-one is CC(Sc1ccccc1)C(=O)CCl.
What is the InChIKey of 1-chloro-3-phenylsulfanylbutan-2-one?
The InChIKey is ZWNSGIHDEAXRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-8(10(12)7-11)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 1-chloro-3-phenylsulfanylbutan-2-one?
1-chloro-3-phenylsulfanylbutan-2-one has a molecular weight of 214.72 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-phenylsulfanylbutan-2-one is sourced from PubChem (CID 586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).