3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid

C10H8ClNO2S — CID 62945516

IUPAC3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid
SMILESN#Cc1ccc(SCCC(=O)O)cc1Cl
InChIInChI=1S/C10H8ClNO2S/c11-9-5-8(2-1-7(9)6-12)15-4-3-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyRCLGFXZJPZQNSL-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.78
Rot. Bonds4

About 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid

3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid (PubChem CID 62945516) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid
PubChem CID62945516
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid
SMILESN#Cc1ccc(SCCC(=O)O)cc1Cl
InChIInChI=1S/C10H8ClNO2S/c11-9-5-8(2-1-7(9)6-12)15-4-3-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyRCLGFXZJPZQNSL-UHFFFAOYSA-N
XLogP2.78
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid (CID 62945516) is 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid is N#Cc1ccc(SCCC(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid?
The InChIKey is RCLGFXZJPZQNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c11-9-5-8(2-1-7(9)6-12)15-4-3-10(13)14/h1-2,5H,3-4H2,(H,13,14).
What are the key properties of 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid?
3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid has a molecular weight of 241.70 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 62945516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).