1-(3-chlorophenyl)sulfanylbutan-2-one

C10H11ClOS — CID 62648231

IUPAC1-(3-chlorophenyl)sulfanylbutan-2-one
SMILESCCC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C10H11ClOS/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h3-6H,2,7H2,1H3
InChIKeyOUPXDZJJZSDODZ-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.41
Rot. Bonds4

About 1-(3-chlorophenyl)sulfanylbutan-2-one

1-(3-chlorophenyl)sulfanylbutan-2-one (PubChem CID 62648231) has the molecular formula C10H11ClOS and a molecular weight of 214.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanylbutan-2-one
PubChem CID62648231
Molecular FormulaC10H11ClOS
Molecular Weight214.72 g/mol
Exact Mass214.02
IUPAC Name1-(3-chlorophenyl)sulfanylbutan-2-one
SMILESCCC(=O)CSc1cccc(Cl)c1
InChIInChI=1S/C10H11ClOS/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h3-6H,2,7H2,1H3
InChIKeyOUPXDZJJZSDODZ-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)sulfanyl-3-(4-ethylphenyl)propan-2-one
CID 66145984
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
1-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 114854003
1-(3-chlorophenyl)sulfanyl-3-(4-fluorophenyl)propan-2-one
CID 62646475
1-(3-chlorophenyl)sulfanyl-3-(3,4-difluorophenyl)propan-2-one
CID 82920301
1-(3-chlorophenyl)sulfanyl-3-thiophen-2-ylpropan-2-one
CID 66145989
1-(3-chlorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-one
CID 66146410
2-(3-chlorophenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 63406943
1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 66147861
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(3-chlorophenyl)sulfanylpropan-2-one
CID 66146822

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanylbutan-2-one?
The IUPAC name of 1-(3-chlorophenyl)sulfanylbutan-2-one (CID 62648231) is 1-(3-chlorophenyl)sulfanylbutan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanylbutan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)sulfanylbutan-2-one is CCC(=O)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanylbutan-2-one?
The InChIKey is OUPXDZJJZSDODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClOS/c1-2-9(12)7-13-10-5-3-4-8(11)6-10/h3-6H,2,7H2,1H3.
What are the key properties of 1-(3-chlorophenyl)sulfanylbutan-2-one?
1-(3-chlorophenyl)sulfanylbutan-2-one has a molecular weight of 214.72 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanylbutan-2-one is sourced from PubChem (CID 62648231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).