3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid

C12H13NO3S — CID 114485094

IUPAC3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
SMILESCc1cc(C#N)ccc1CS(=O)CCC(=O)O
InChIInChI=1S/C12H13NO3S/c1-9-6-10(7-13)2-3-11(9)8-17(16)5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15)
InChIKeyUSGYFTVIVLAYSF-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.59
Rot. Bonds5

About 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid

3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid (PubChem CID 114485094) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
PubChem CID114485094
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid
SMILESCc1cc(C#N)ccc1CS(=O)CCC(=O)O
InChIInChI=1S/C12H13NO3S/c1-9-6-10(7-13)2-3-11(9)8-17(16)5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15)
InChIKeyUSGYFTVIVLAYSF-UHFFFAOYSA-N
XLogP1.59
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(2-methylpropylsulfinylmethyl)benzonitrile
CID 114486110
3-[(4-cyano-2-methylphenyl)methylsulfonyl]propanoic acid
CID 114482347
2-(2-carboxyethyl)-5-cyanobenzoic acid
CID 91883361
4-[(2,5-dimethylphenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486091
4-[(2-aminophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114485215
4-[(2,4-difluorophenyl)sulfinylmethyl]-3-methylbenzonitrile
CID 114486106
3-(2-bromo-5-cyanophenyl)propanoic acid
CID 130822902
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
7-(4-cyano-2-methylanilino)heptanoic acid
CID 54934556
2-[(4-bromo-2-methylphenyl)methylsulfinyl]acetic acid
CID 122156890
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid (CID 114485094) is 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid is Cc1cc(C#N)ccc1CS(=O)CCC(=O)O.
What is the InChIKey of 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid?
The InChIKey is USGYFTVIVLAYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-9-6-10(7-13)2-3-11(9)8-17(16)5-4-12(14)15/h2-3,6H,4-5,8H2,1H3,(H,14,15).
What are the key properties of 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid?
3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2-methylphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 114485094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).