3-(4-cyanophenyl)sulfanylpropanoic acid

C10H9NO2S — CID 22666602

IUPAC3-(4-cyanophenyl)sulfanylpropanoic acid
SMILESN#Cc1ccc(SCCC(=O)O)cc1
InChIInChI=1S/C10H9NO2S/c11-7-8-1-3-9(4-2-8)14-6-5-10(12)13/h1-4H,5-6H2,(H,12,13)
InChIKeyZYXIZXCLCGQHNO-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.13
Rot. Bonds4

About 3-(4-cyanophenyl)sulfanylpropanoic acid

3-(4-cyanophenyl)sulfanylpropanoic acid (PubChem CID 22666602) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-(4-cyanophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)sulfanylpropanoic acid
PubChem CID22666602
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name3-(4-cyanophenyl)sulfanylpropanoic acid
SMILESN#Cc1ccc(SCCC(=O)O)cc1
InChIInChI=1S/C10H9NO2S/c11-7-8-1-3-9(4-2-8)14-6-5-10(12)13/h1-4H,5-6H2,(H,12,13)
InChIKeyZYXIZXCLCGQHNO-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-cyanophenyl)sulfanylpropanoic acid (CID 22666602) is 3-(4-cyanophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-cyanophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-cyanophenyl)sulfanylpropanoic acid is N#Cc1ccc(SCCC(=O)O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)sulfanylpropanoic acid?
The InChIKey is ZYXIZXCLCGQHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c11-7-8-1-3-9(4-2-8)14-6-5-10(12)13/h1-4H,5-6H2,(H,12,13).
What are the key properties of 3-(4-cyanophenyl)sulfanylpropanoic acid?
3-(4-cyanophenyl)sulfanylpropanoic acid has a molecular weight of 207.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 22666602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).