4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one

C16H15BrOS — CID 63407535

IUPAC4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
SMILESO=C(CCCSc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C16H15BrOS/c17-14-8-4-9-15(12-14)19-11-5-10-16(18)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2
InChIKeyRSQKBHGXPTZRDF-UHFFFAOYSA-N
MW335.27 g/mol
LogP5.20
Rot. Bonds6

About 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one

4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one (PubChem CID 63407535) has the molecular formula C16H15BrOS and a molecular weight of 335.27 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
PubChem CID63407535
Molecular FormulaC16H15BrOS
Molecular Weight335.27 g/mol
Exact Mass334.00
IUPAC Name4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one
SMILESO=C(CCCSc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C16H15BrOS/c17-14-8-4-9-15(12-14)19-11-5-10-16(18)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2
InChIKeyRSQKBHGXPTZRDF-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.27
LogP ≤ 55.20
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

5-(3-bromophenyl)sulfanylpentan-2-one
CID 62804795
4-(3,4-difluorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43224909
4-(4-chlorophenyl)sulfanyl-1-phenylbutan-1-one
CID 43413037
bromobenzene;1-bromo-3-butylsulfanylbenzene
CID 158800951
5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65259979
1-(3-bromophenyl)-2-phenylsulfanylethanone
CID 43413344
3-bromo-N-[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl]benzamide
CID 27828795
2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740
4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 132539511
N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
CID 3694417
1,15-diphenylpentadecane-1,15-dione
CID 159981687
1-(3-bromophenyl)dodecan-1-one
CID 146009457

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one?
The IUPAC name of 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one (CID 63407535) is 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one.
What is the SMILES notation for 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one?
The canonical SMILES for 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one is O=C(CCCSc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one?
The InChIKey is RSQKBHGXPTZRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrOS/c17-14-8-4-9-15(12-14)19-11-5-10-16(18)13-6-2-1-3-7-13/h1-4,6-9,12H,5,10-11H2.
What are the key properties of 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one?
4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one has a molecular weight of 335.27 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfanyl-1-phenylbutan-1-one is sourced from PubChem (CID 63407535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).