1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one

C16H15BrOS — CID 66057251

IUPAC1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CSc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrOS/c1-12-3-2-4-13(9-12)10-15(18)11-19-16-7-5-14(17)6-8-16/h2-9H,10-11H2,1H3
InChIKeyGBHLESWYMLKSJV-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.66
Rot. Bonds5

About 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one

1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one (PubChem CID 66057251) has the molecular formula C16H15BrOS and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
PubChem CID66057251
Molecular FormulaC16H15BrOS
Molecular Weight335.27 g/mol
Exact Mass334.00
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CSc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrOS/c1-12-3-2-4-13(9-12)10-15(18)11-19-16-7-5-14(17)6-8-16/h2-9H,10-11H2,1H3
InChIKeyGBHLESWYMLKSJV-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-methylphenyl)-3-(4-methylphenyl)sulfanylpropan-2-one
CID 66065763
1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one
CID 65141813
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
1-(3-bromophenyl)-3-phenylsulfanylpropan-2-one
CID 65141916
1-(3-bromo-4-methoxyphenyl)-3-(4-bromophenyl)sulfanylpropan-2-one
CID 66057058
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
1-(3-bromophenyl)sulfanyl-3-phenylpropan-2-one
CID 62805342
1-(3,5-difluorophenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 105405333
1-(4-bromo-2-chlorophenyl)-3-(3-methylphenyl)propan-2-one
CID 113471183
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
1-(5-bromo-2-methylphenyl)-2-(3-methylphenyl)ethanone
CID 65306864
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
CID 63406773

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one (CID 66057251) is 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one is Cc1cccc(CC(=O)CSc2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one?
The InChIKey is GBHLESWYMLKSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrOS/c1-12-3-2-4-13(9-12)10-15(18)11-19-16-7-5-14(17)6-8-16/h2-9H,10-11H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-2-one?
1-(4-bromophenyl)sulfanyl-3-(3-methylphenyl)propan-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)sulfanyl-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 66057251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).