2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid

C16H15BrO2S — CID 107282634

IUPAC2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
SMILESCC(C)c1ccc(Sc2ccc(C(=O)O)c(Br)c2)cc1
InChIInChI=1S/C16H15BrO2S/c1-10(2)11-3-5-12(6-4-11)20-13-7-8-14(16(18)19)15(17)9-13/h3-10H,1-2H3,(H,18,19)
InChIKeyVTBMBZVQQAUWMQ-UHFFFAOYSA-N
MW351.27 g/mol
LogP5.42
Rot. Bonds4

About 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid

2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid (PubChem CID 107282634) has the molecular formula C16H15BrO2S and a molecular weight of 351.27 g/mol. Its IUPAC name is 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
PubChem CID107282634
Molecular FormulaC16H15BrO2S
Molecular Weight351.27 g/mol
Exact Mass350.00
IUPAC Name2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid
SMILESCC(C)c1ccc(Sc2ccc(C(=O)O)c(Br)c2)cc1
InChIInChI=1S/C16H15BrO2S/c1-10(2)11-3-5-12(6-4-11)20-13-7-8-14(16(18)19)15(17)9-13/h3-10H,1-2H3,(H,18,19)
InChIKeyVTBMBZVQQAUWMQ-UHFFFAOYSA-N
XLogP5.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.27
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[(1R)-1-bromoethyl]benzoic acid
CID 97049467
1-(2-bromo-4-phenylsulfanylphenyl)ethanone
CID 66885963
1-[2-amino-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanone
CID 104529403
5-(4-aminophenyl)sulfanyl-2-bromobenzoic acid
CID 91877363
6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid
CID 81238328
2-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzoic acid
CID 107282647
2-bromo-4-pentylsulfanylbenzoic acid
CID 107757912
2-bromo-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 107282668
2-bromo-4-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107282695
4-(3,4-dibromophenyl)sulfanylbenzoic acid
CID 91877321
4-(4-bromophenyl)sulfanyl-2-methoxybenzoic acid
CID 91877289
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid?
The IUPAC name of 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid (CID 107282634) is 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid.
What is the SMILES notation for 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid?
The canonical SMILES for 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid is CC(C)c1ccc(Sc2ccc(C(=O)O)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid?
The InChIKey is VTBMBZVQQAUWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO2S/c1-10(2)11-3-5-12(6-4-11)20-13-7-8-14(16(18)19)15(17)9-13/h3-10H,1-2H3,(H,18,19).
What are the key properties of 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid?
2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid has a molecular weight of 351.27 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-propan-2-ylphenyl)sulfanylbenzoic acid is sourced from PubChem (CID 107282634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).