2-(2-chlorophenyl)sulfanylpropanoic acid

C9H9ClO2S — CID 16782635

IUPAC2-(2-chlorophenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccccc1Cl)C(=O)O
InChIInChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)
InChIKeyIEIAJSOBRQNLOX-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.91
Rot. Bonds3

About 2-(2-chlorophenyl)sulfanylpropanoic acid

2-(2-chlorophenyl)sulfanylpropanoic acid (PubChem CID 16782635) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-(2-chlorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)sulfanylpropanoic acid
PubChem CID16782635
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-(2-chlorophenyl)sulfanylpropanoic acid
SMILESCC(Sc1ccccc1Cl)C(=O)O
InChIInChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12)
InChIKeyIEIAJSOBRQNLOX-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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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Related Compounds

2-((4-Chlorophenyl)sulfanyl)acetic acid
CID 55471
Acetic acid, 2-[(2,5-dichlorophenyl)thio]-
CID 60049
o-Chlorophenyl thioacetic acid
CID 29153
3-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 237756
3-(Phenylthio)propanoic acid
CID 222492
Methyl 2-(4-chlorophenylthio)acetate
CID 246210
2-(Phenylsulfanyl)propanoic acid
CID 271499
2-[(4-Chlorophenyl)sulfanyl]propanoic acid
CID 2757870
3-(2-Chlorobenzenesulfonyl)propanoic acid
CID 2386079
3-((2-Chlorophenyl)sulfanyl)propanoic acid
CID 2380457
3-(4-Chlorobenzenesulfonyl)butyric acid
CID 2739087
Bis((4-chlorophenyl)thio)acetic acid
CID 245251

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-chlorophenyl)sulfanylpropanoic acid (CID 16782635) is 2-(2-chlorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-chlorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-chlorophenyl)sulfanylpropanoic acid is CC(Sc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-(2-chlorophenyl)sulfanylpropanoic acid?
The InChIKey is IEIAJSOBRQNLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-6(9(11)12)13-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,11,12).
What are the key properties of 2-(2-chlorophenyl)sulfanylpropanoic acid?
2-(2-chlorophenyl)sulfanylpropanoic acid has a molecular weight of 216.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 16782635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).