4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one

C16H15ClOS — CID 43413037

IUPAC4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
SMILESO=C(CCCSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H15ClOS/c17-14-8-10-15(11-9-14)19-12-4-7-16(18)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyIJPJVBSTJMWRDX-UHFFFAOYSA-N
MW290.82 g/mol
LogP5.10
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one

4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one (PubChem CID 43413037) has the molecular formula C16H15ClOS and a molecular weight of 290.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
PubChem CID43413037
Molecular FormulaC16H15ClOS
Molecular Weight290.82 g/mol
Exact Mass290.05
IUPAC Name4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
SMILESO=C(CCCSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H15ClOS/c17-14-8-10-15(11-9-14)19-12-4-7-16(18)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2
InChIKeyIJPJVBSTJMWRDX-UHFFFAOYSA-N
XLogP5.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.82
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43224909
4-(4-chlorophenyl)sulfanylbutanoate
CID 2307143
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
CID 116692222
4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
CID 63407535
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7841014
4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 132539511
4-[[1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanylbutylidene]amino]butan-2-one
CID 118281972
N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide
CID 24575407
1,15-diphenylpentadecane-1,15-dione
CID 159981687
4-(4-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-oxobutanamide
CID 26635879

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one (CID 43413037) is 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one is O=C(CCCSc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one?
The InChIKey is IJPJVBSTJMWRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c17-14-8-10-15(11-9-14)19-12-4-7-16(18)13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2.
What are the key properties of 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one?
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one has a molecular weight of 290.82 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 43413037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).