2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one

C17H17ClOS — CID 114790780

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
SMILESCCC(SCc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H17ClOS/c1-2-16(17(19)14-6-4-3-5-7-14)20-12-13-8-10-15(18)11-9-13/h3-11,16H,2,12H2,1H3
InChIKeyRSRGTIBRXXIXDH-UHFFFAOYSA-N
MW304.84 g/mol
LogP5.23
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one

2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one (PubChem CID 114790780) has the molecular formula C17H17ClOS and a molecular weight of 304.84 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
PubChem CID114790780
Molecular FormulaC17H17ClOS
Molecular Weight304.84 g/mol
Exact Mass304.07
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
SMILESCCC(SCc1ccc(Cl)cc1)C(=O)c1ccccc1
InChIInChI=1S/C17H17ClOS/c1-2-16(17(19)14-6-4-3-5-7-14)20-12-13-8-10-15(18)11-9-13/h3-11,16H,2,12H2,1H3
InChIKeyRSRGTIBRXXIXDH-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.84
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
N-[1-benzylsulfanyl-2-(4-chlorophenyl)-2-oxoethyl]benzamide
CID 132932637
2-[(4-chlorophenyl)methyl-methylamino]-1-phenylbutan-1-one
CID 62037391
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-methylphenyl)propan-1-one
CID 115569366
N-ethyl-2-(1-oxo-1-phenylbutan-2-yl)sulfanylacetamide
CID 114234064
2-[(4-carbamoylphenyl)methylsulfanyl]butanoic acid
CID 105353126
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535
2-[(4-tert-butylphenyl)methylsulfanyl]butanoic acid
CID 57355922
ethyl 2-[(4-chlorophenyl)methylsulfanyl]propanoate
CID 20542836
(2R)-2-(4-chlorophenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 28635750
ethyl 2-[(4-chlorophenyl)methylsulfanyl]-2-(2-methylphenyl)acetate
CID 134095774

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one (CID 114790780) is 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one is CCC(SCc1ccc(Cl)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one?
The InChIKey is RSRGTIBRXXIXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClOS/c1-2-16(17(19)14-6-4-3-5-7-14)20-12-13-8-10-15(18)11-9-13/h3-11,16H,2,12H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one?
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one has a molecular weight of 304.84 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one is sourced from PubChem (CID 114790780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).