2-(4-cyanophenyl)sulfanylacetic acid

C9H7NO2S — CID 23422874

IUPAC2-(4-cyanophenyl)sulfanylacetic acid
SMILESN#Cc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKeyKUQOJEIRBXLJNM-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.73
Rot. Bonds3

About 2-(4-cyanophenyl)sulfanylacetic acid

2-(4-cyanophenyl)sulfanylacetic acid (PubChem CID 23422874) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is 2-(4-cyanophenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)sulfanylacetic acid
PubChem CID23422874
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Name2-(4-cyanophenyl)sulfanylacetic acid
SMILESN#Cc1ccc(SCC(=O)O)cc1
InChIInChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
InChIKeyKUQOJEIRBXLJNM-UHFFFAOYSA-N
XLogP1.73
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)sulfanylacetic acid?
The IUPAC name of 2-(4-cyanophenyl)sulfanylacetic acid (CID 23422874) is 2-(4-cyanophenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-cyanophenyl)sulfanylacetic acid?
The canonical SMILES for 2-(4-cyanophenyl)sulfanylacetic acid is N#Cc1ccc(SCC(=O)O)cc1.
What is the InChIKey of 2-(4-cyanophenyl)sulfanylacetic acid?
The InChIKey is KUQOJEIRBXLJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12).
What are the key properties of 2-(4-cyanophenyl)sulfanylacetic acid?
2-(4-cyanophenyl)sulfanylacetic acid has a molecular weight of 193.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)sulfanylacetic acid is sourced from PubChem (CID 23422874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).