3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid

C11H10BrNO2S — CID 82804886

IUPAC3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(C#N)cc1Br
InChIInChI=1S/C11H10BrNO2S/c1-7(4-11(14)15)16-10-3-2-8(6-13)5-9(10)12/h2-3,5,7H,4H2,1H3,(H,14,15)
InChIKeyJTPLIUQSWIRLLK-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.28
Rot. Bonds4

About 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid

3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid (PubChem CID 82804886) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid
PubChem CID82804886
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(C#N)cc1Br
InChIInChI=1S/C11H10BrNO2S/c1-7(4-11(14)15)16-10-3-2-8(6-13)5-9(10)12/h2-3,5,7H,4H2,1H3,(H,14,15)
InChIKeyJTPLIUQSWIRLLK-UHFFFAOYSA-N
XLogP3.28
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-amino-2-bromophenyl)sulfanylbutanoic acid
CID 82840916
3-[(4-cyanophenyl)methylsulfanyl]butanoic acid
CID 66138696
3-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82798127
4-(2-bromo-4-cyanophenyl)sulfanylbenzoic acid
CID 82008402
2-(2-bromo-5-cyanophenyl)acetic acid
CID 91882194
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
CID 81273969
3-(2-cyano-3-fluorophenyl)sulfanylbutanoic acid
CID 79519684
3-bromo-4-(3-chloro-2-methylpropyl)sulfanylbenzonitrile
CID 82809085
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
CID 82805234
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
CID 54947598
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid (CID 82804886) is 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc(C#N)cc1Br.
What is the InChIKey of 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid?
The InChIKey is JTPLIUQSWIRLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-7(4-11(14)15)16-10-3-2-8(6-13)5-9(10)12/h2-3,5,7H,4H2,1H3,(H,14,15).
What are the key properties of 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid?
3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid has a molecular weight of 300.18 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 82804886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).