1-(4-bromophenyl)sulfanylhexan-2-one

C12H15BrOS — CID 66056259

IUPAC1-(4-bromophenyl)sulfanylhexan-2-one
SMILESCCCCC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H15BrOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3
InChIKeyBZAAGFSXHGPPIK-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.30
Rot. Bonds6

About 1-(4-bromophenyl)sulfanylhexan-2-one

1-(4-bromophenyl)sulfanylhexan-2-one (PubChem CID 66056259) has the molecular formula C12H15BrOS and a molecular weight of 287.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanylhexan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanylhexan-2-one
PubChem CID66056259
Molecular FormulaC12H15BrOS
Molecular Weight287.22 g/mol
Exact Mass286.00
IUPAC Name1-(4-bromophenyl)sulfanylhexan-2-one
SMILESCCCCC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H15BrOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3
InChIKeyBZAAGFSXHGPPIK-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromophenyl)sulfanylhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
1-phenylsulfanylhexadecan-2-one
CID 67669348
1-(4-bromophenyl)sulfanyl-3-propoxypropan-2-one
CID 79566888
1-(4-fluorophenyl)sulfanylpentan-2-one
CID 62043404
1-(4-chlorophenyl)sulfanylpentan-2-one
CID 62041671
1-(4-bromophenoxy)hexan-2-one
CID 162197301
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
1-(2-bromophenyl)sulfanylundecan-2-one
CID 66143454
1-naphthalen-2-ylsulfanylpentan-2-one
CID 62042537
1-(3-methylphenyl)sulfanylundecan-2-one
CID 66088123
5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
CID 114853994
2-(4-bromophenyl)sulfanyl-1-(4-bromo-1-propylpyrazol-5-yl)ethanone
CID 114640903

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanylhexan-2-one?
The IUPAC name of 1-(4-bromophenyl)sulfanylhexan-2-one (CID 66056259) is 1-(4-bromophenyl)sulfanylhexan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)sulfanylhexan-2-one?
The canonical SMILES for 1-(4-bromophenyl)sulfanylhexan-2-one is CCCCC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanylhexan-2-one?
The InChIKey is BZAAGFSXHGPPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrOS/c1-2-3-4-11(14)9-15-12-7-5-10(13)6-8-12/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanylhexan-2-one?
1-(4-bromophenyl)sulfanylhexan-2-one has a molecular weight of 287.22 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanylhexan-2-one is sourced from PubChem (CID 66056259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).