1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one

C13H17ClO2S — CID 66139296

IUPAC1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one
SMILESCC(CCO)SC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2S/c1-9(6-7-15)17-10(2)13(16)11-4-3-5-12(14)8-11/h3-5,8-10,15H,6-7H2,1-2H3
InChIKeySSCZZRWXHMDJEC-UHFFFAOYSA-N
MW272.80 g/mol
LogP3.42
Rot. Bonds6

About 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one

1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one (PubChem CID 66139296) has the molecular formula C13H17ClO2S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one
PubChem CID66139296
Molecular FormulaC13H17ClO2S
Molecular Weight272.80 g/mol
Exact Mass272.06
IUPAC Name1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one
SMILESCC(CCO)SC(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H17ClO2S/c1-9(6-7-15)17-10(2)13(16)11-4-3-5-12(14)8-11/h3-5,8-10,15H,6-7H2,1-2H3
InChIKeySSCZZRWXHMDJEC-UHFFFAOYSA-N
XLogP3.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3-chlorophenyl)-2-hydroxypentan-1-one
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methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
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(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
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1-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
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1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400
2-(3-chlorobenzoyl)pentanenitrile
CID 79405586
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one (CID 66139296) is 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one is CC(CCO)SC(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one?
The InChIKey is SSCZZRWXHMDJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2S/c1-9(6-7-15)17-10(2)13(16)11-4-3-5-12(14)8-11/h3-5,8-10,15H,6-7H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one?
1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one has a molecular weight of 272.80 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one is sourced from PubChem (CID 66139296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).