3-(3-chlorophenyl)sulfanylbutan-2-one

C10H11ClOS — CID 62645786

IUPAC3-(3-chlorophenyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)Sc1cccc(Cl)c1
InChIInChI=1S/C10H11ClOS/c1-7(12)8(2)13-10-5-3-4-9(11)6-10/h3-6,8H,1-2H3
InChIKeyJFRGLGHCIROEPU-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.41
Rot. Bonds3

About 3-(3-chlorophenyl)sulfanylbutan-2-one

3-(3-chlorophenyl)sulfanylbutan-2-one (PubChem CID 62645786) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanylbutan-2-one
PubChem CID62645786
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name3-(3-chlorophenyl)sulfanylbutan-2-one
SMILESCC(=O)C(C)Sc1cccc(Cl)c1
InChIInChI=1S/C10H11ClOS/c1-7(12)8(2)13-10-5-3-4-9(11)6-10/h3-6,8H,1-2H3
InChIKeyJFRGLGHCIROEPU-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanylbutan-2-one?
The IUPAC name of 3-(3-chlorophenyl)sulfanylbutan-2-one (CID 62645786) is 3-(3-chlorophenyl)sulfanylbutan-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanylbutan-2-one?
The canonical SMILES for 3-(3-chlorophenyl)sulfanylbutan-2-one is CC(=O)C(C)Sc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanylbutan-2-one?
The InChIKey is JFRGLGHCIROEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-7(12)8(2)13-10-5-3-4-9(11)6-10/h3-6,8H,1-2H3.
What are the key properties of 3-(3-chlorophenyl)sulfanylbutan-2-one?
3-(3-chlorophenyl)sulfanylbutan-2-one has a molecular weight of 214.72 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanylbutan-2-one is sourced from PubChem (CID 62645786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).