3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid

C12H13NO2S — CID 81273969

IUPAC3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
SMILESCc1cc(SC(C)CC(=O)O)ccc1C#N
InChIInChI=1S/C12H13NO2S/c1-8-5-11(4-3-10(8)7-13)16-9(2)6-12(14)15/h3-5,9H,6H2,1-2H3,(H,14,15)
InChIKeyNHKNCKIYLNCZNB-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.82
Rot. Bonds4

About 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid

3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid (PubChem CID 81273969) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
PubChem CID81273969
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid
SMILESCc1cc(SC(C)CC(=O)O)ccc1C#N
InChIInChI=1S/C12H13NO2S/c1-8-5-11(4-3-10(8)7-13)16-9(2)6-12(14)15/h3-5,9H,6H2,1-2H3,(H,14,15)
InChIKeyNHKNCKIYLNCZNB-UHFFFAOYSA-N
XLogP2.82
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid (CID 81273969) is 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid is Cc1cc(SC(C)CC(=O)O)ccc1C#N.
What is the InChIKey of 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid?
The InChIKey is NHKNCKIYLNCZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-5-11(4-3-10(8)7-13)16-9(2)6-12(14)15/h3-5,9H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid?
3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-methylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 81273969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).