3-(2-chlorophenyl)sulfanylpropanoic acid

C9H9ClO2S — CID 2380457

IUPAC3-(2-chlorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccccc1Cl
InChIInChI=1S/C9H9ClO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyNYUNDDKGPQCWPL-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.91
Rot. Bonds4

About 3-(2-chlorophenyl)sulfanylpropanoic acid

3-(2-chlorophenyl)sulfanylpropanoic acid (PubChem CID 2380457) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanylpropanoic acid
PubChem CID2380457
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name3-(2-chlorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccccc1Cl
InChIInChI=1S/C9H9ClO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyNYUNDDKGPQCWPL-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.69
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(2-chlorophenyl)sulfanylpropanoic acid (CID 2380457) is 3-(2-chlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)sulfanylpropanoic acid is O=C(O)CCSc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanylpropanoic acid?
The InChIKey is NYUNDDKGPQCWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12).
What are the key properties of 3-(2-chlorophenyl)sulfanylpropanoic acid?
3-(2-chlorophenyl)sulfanylpropanoic acid has a molecular weight of 216.69 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 2380457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).