1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one

C16H15BrOS — CID 66093825

IUPAC1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
SMILESCc1ccccc1SCC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C16H15BrOS/c1-12-4-2-3-5-16(12)19-11-15(18)10-13-6-8-14(17)9-7-13/h2-9H,10-11H2,1H3
InChIKeyMMJFGQJUTXWODA-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.66
Rot. Bonds5

About 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one

1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one (PubChem CID 66093825) has the molecular formula C16H15BrOS and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
PubChem CID66093825
Molecular FormulaC16H15BrOS
Molecular Weight335.27 g/mol
Exact Mass334.00
IUPAC Name1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
SMILESCc1ccccc1SCC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C16H15BrOS/c1-12-4-2-3-5-16(12)19-11-15(18)10-13-6-8-14(17)9-7-13/h2-9H,10-11H2,1H3
InChIKeyMMJFGQJUTXWODA-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-difluorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 82919916
N-[(4-bromophenyl)methyl]-N-methyl-2-(2-methylphenyl)sulfanylacetamide
CID 112790122
1-(2-fluorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 60892959
1-(4-fluoro-2-methylphenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 114347272
1-(3-methoxyphenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66093415
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 9218856
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66094855
1-(2,5-dichlorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095260
1-cyclopropyl-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095262
1-(4-chlorophenyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 66140332
1-(2-methylphenyl)sulfanyldecan-2-one
CID 66095469
1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
CID 66057251

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one (CID 66093825) is 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one is Cc1ccccc1SCC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one?
The InChIKey is MMJFGQJUTXWODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrOS/c1-12-4-2-3-5-16(12)19-11-15(18)10-13-6-8-14(17)9-7-13/h2-9H,10-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one?
1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one has a molecular weight of 335.27 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66093825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).