2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid

C12H12BrNO2S — CID 105355293

IUPAC2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C12H12BrNO2S/c1-7(2)11(12(15)16)17-10-4-3-9(13)5-8(10)6-14/h3-5,7,11H,1-2H3,(H,15,16)
InChIKeyCGQFQJOKXZTYKB-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.52
Rot. Bonds4

About 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid

2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid (PubChem CID 105355293) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
PubChem CID105355293
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)C(Sc1ccc(Br)cc1C#N)C(=O)O
InChIInChI=1S/C12H12BrNO2S/c1-7(2)11(12(15)16)17-10-4-3-9(13)5-8(10)6-14/h3-5,7,11H,1-2H3,(H,15,16)
InChIKeyCGQFQJOKXZTYKB-UHFFFAOYSA-N
XLogP3.52
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyanophenyl)sulfanyl-3-methylbutanoic acid
CID 105355329
2-(4-bromo-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355249
5-(4-bromo-2-cyanophenyl)sulfanyl-2-methylbenzoic acid
CID 114892333
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]-3-methylbutanoic acid
CID 105355130
4-bromo-2-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770615
2-(3-cyanoquinolin-2-yl)sulfanyl-3-methylbutanoic acid
CID 105355342
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid (CID 105355293) is 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid is CC(C)C(Sc1ccc(Br)cc1C#N)C(=O)O.
What is the InChIKey of 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is CGQFQJOKXZTYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-7(2)11(12(15)16)17-10-4-3-9(13)5-8(10)6-14/h3-5,7,11H,1-2H3,(H,15,16).
What are the key properties of 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid?
2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 314.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanophenyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 105355293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).