5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid

C15H10BrNO2S — CID 114892333

IUPAC5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
SMILESCc1ccc(Sc2ccc(Br)cc2C#N)cc1C(=O)O
InChIInChI=1S/C15H10BrNO2S/c1-9-2-4-12(7-13(9)15(18)19)20-14-5-3-11(16)6-10(14)8-17/h2-7H,1H3,(H,18,19)
InChIKeyIEASJTBIXKBIAD-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.48
Rot. Bonds3

About 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid

5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid (PubChem CID 114892333) has the molecular formula C15H10BrNO2S and a molecular weight of 348.22 g/mol. Its IUPAC name is 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
PubChem CID114892333
Molecular FormulaC15H10BrNO2S
Molecular Weight348.22 g/mol
Exact Mass346.96
IUPAC Name5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
SMILESCc1ccc(Sc2ccc(Br)cc2C#N)cc1C(=O)O
InChIInChI=1S/C15H10BrNO2S/c1-9-2-4-12(7-13(9)15(18)19)20-14-5-3-11(16)6-10(14)8-17/h2-7H,1H3,(H,18,19)
InChIKeyIEASJTBIXKBIAD-UHFFFAOYSA-N
XLogP4.48
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355293
2-(4-bromophenyl)sulfanyl-5-hydroxybenzonitrile
CID 91877633
4-(4-amino-2-cyanophenyl)sulfanylbenzoic acid
CID 91879996
1-(4-bromo-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 82702738
2,5-dimethylbenzoic acid;2,5-dimethylbenzonitrile
CID 160621649
5-chloro-2-(3,4-dimethylphenyl)sulfanylbenzonitrile
CID 55223970
3-cyano-4-(4-cyanophenyl)sulfanylbenzoic acid
CID 91878249
2-amino-5-(4-bromophenyl)sulfanylbenzoic acid
CID 60986687
4-(2-cyano-4-iodophenyl)sulfanylbenzoic acid
CID 91877878
5-bromo-2-naphthalen-2-ylsulfanylbenzoic acid
CID 114896234
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid?
The IUPAC name of 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid (CID 114892333) is 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid.
What is the SMILES notation for 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid?
The canonical SMILES for 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid is Cc1ccc(Sc2ccc(Br)cc2C#N)cc1C(=O)O.
What is the InChIKey of 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid?
The InChIKey is IEASJTBIXKBIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO2S/c1-9-2-4-12(7-13(9)15(18)19)20-14-5-3-11(16)6-10(14)8-17/h2-7H,1H3,(H,18,19).
What are the key properties of 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid?
5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid has a molecular weight of 348.22 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid is sourced from PubChem (CID 114892333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).