4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one

C16H14Cl2OS — CID 3469665

IUPAC4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(CCCl)Sc1ccccc1
InChIInChI=1S/C16H14Cl2OS/c17-11-10-15(20-14-4-2-1-3-5-14)16(19)12-6-8-13(18)9-7-12/h1-9,15H,10-11H2
InChIKeyPQLNYGWTNIZMNM-UHFFFAOYSA-N
MW325.26 g/mol
LogP5.31
Rot. Bonds6

About 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one

4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one (PubChem CID 3469665) has the molecular formula C16H14Cl2OS and a molecular weight of 325.26 g/mol. Its IUPAC name is 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one
PubChem CID3469665
Molecular FormulaC16H14Cl2OS
Molecular Weight325.26 g/mol
Exact Mass324.01
IUPAC Name4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(CCCl)Sc1ccccc1
InChIInChI=1S/C16H14Cl2OS/c17-11-10-15(20-14-4-2-1-3-5-14)16(19)12-6-8-13(18)9-7-12/h1-9,15H,10-11H2
InChIKeyPQLNYGWTNIZMNM-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.26
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one
CID 18969598
2-(4-chlorophenyl)sulfanyl-1,2-diphenylethanone
CID 2797592
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
4-chloro-N-[(1R)-2,2,2-trichloro-1-phenylsulfanylethyl]benzamide
CID 7038102
2-[(4-chlorophenyl)methylsulfanyl]-1-phenylbutan-1-one
CID 114790780
1-(4-chlorophenyl)-3-hydroxy-2-phenylpropan-1-one
CID 122226240
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393
3-chloro-2-(4-chlorophenyl)-1-phenylpropan-1-one
CID 70489362
3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
CID 10064016
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
(2R)-1-(4-chlorophenyl)-2-phenylpropan-1-one
CID 86308998
(2S)-3-(5-chloro-2-methylphenyl)-2-phenylsulfanylpropanoic acid
CID 100537924

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one?
The IUPAC name of 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one (CID 3469665) is 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one.
What is the SMILES notation for 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one?
The canonical SMILES for 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one is O=C(c1ccc(Cl)cc1)C(CCCl)Sc1ccccc1.
What is the InChIKey of 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one?
The InChIKey is PQLNYGWTNIZMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2OS/c17-11-10-15(20-14-4-2-1-3-5-14)16(19)12-6-8-13(18)9-7-12/h1-9,15H,10-11H2.
What are the key properties of 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one?
4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one has a molecular weight of 325.26 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-chlorophenyl)-2-phenylsulfanylbutan-1-one is sourced from PubChem (CID 3469665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).