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

C16H15BrOS — CID 3664287

IUPAC3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCSc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrOS/c1-12-2-4-13(5-3-12)16(18)10-11-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKeyHANTXTKWNNDHPG-UHFFFAOYSA-N
MW335.27 g/mol
LogP5.12
Rot. Bonds5

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

3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one (PubChem CID 3664287) has the molecular formula C16H15BrOS and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
PubChem CID3664287
Molecular FormulaC16H15BrOS
Molecular Weight335.27 g/mol
Exact Mass334.00
IUPAC Name3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCSc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H15BrOS/c1-12-2-4-13(5-3-12)16(18)10-11-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKeyHANTXTKWNNDHPG-UHFFFAOYSA-N
XLogP5.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.27
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
1-(4-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutan-1-one
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N-[(Z)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)sulfanylpropanamide
CID 126135356
1-(4-bromophenyl)-3-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]propan-1-one
CID 4122511
3-(4-tert-butylphenyl)sulfanyl-1-phenylpropan-1-one
CID 116692222
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851
4-bromo-N-[2-(4-methylphenyl)sulfanylethyl]aniline
CID 55194583
N-ethyl-3-(4-methylphenyl)sulfanylpropanamide
CID 962016
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306375
2-(4-bromophenyl)sulfanylethyl acetate
CID 152673252
1-(4-bromophenyl)-2-(3-methylphenyl)sulfanylethanone
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2-(3-bromophenyl)sulfanyl-1-(4-methylphenyl)ethanone
CID 63407740

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one (CID 3664287) is 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCSc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
The InChIKey is HANTXTKWNNDHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrOS/c1-12-2-4-13(5-3-12)16(18)10-11-19-15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one?
3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one has a molecular weight of 335.27 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 3664287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).