3-[(4-cyanophenyl)methylsulfanyl]butanoic acid

C12H13NO2S — CID 66138696

IUPAC3-[(4-cyanophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccc(C#N)cc1
InChIInChI=1S/C12H13NO2S/c1-9(6-12(14)15)16-8-11-4-2-10(7-13)3-5-11/h2-5,9H,6,8H2,1H3,(H,14,15)
InChIKeyDVCWPAMQLOBYLQ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.65
Rot. Bonds5

About 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid

3-[(4-cyanophenyl)methylsulfanyl]butanoic acid (PubChem CID 66138696) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenyl)methylsulfanyl]butanoic acid
PubChem CID66138696
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name3-[(4-cyanophenyl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccc(C#N)cc1
InChIInChI=1S/C12H13NO2S/c1-9(6-12(14)15)16-8-11-4-2-10(7-13)3-5-11/h2-5,9H,6,8H2,1H3,(H,14,15)
InChIKeyDVCWPAMQLOBYLQ-UHFFFAOYSA-N
XLogP2.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 82918744
3-(2-bromo-4-cyanophenyl)sulfanylbutanoic acid
CID 82804886
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
3-(4-cyanophenyl)propanoic acid;ethane
CID 143422626
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
4-[[(4-cyanophenyl)methyldisulfanyl]methyl]benzonitrile
CID 11044672
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
4-[[(2R,3S)-4-[(4-cyanophenyl)methylsulfanyl]-2,3-dihydroxybutyl]sulfanylmethyl]benzonitrile
CID 42558413
3-[[2-(4-cyanophenyl)acetyl]amino]butanamide
CID 115664791

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid (CID 66138696) is 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1ccc(C#N)cc1.
What is the InChIKey of 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid?
The InChIKey is DVCWPAMQLOBYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9(6-12(14)15)16-8-11-4-2-10(7-13)3-5-11/h2-5,9H,6,8H2,1H3,(H,14,15).
What are the key properties of 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid?
3-[(4-cyanophenyl)methylsulfanyl]butanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66138696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).