2-(3-chloro-4-methylsulfanylphenyl)acetic acid

C9H9ClO2S — CID 12067650

IUPAC2-(3-chloro-4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C9H9ClO2S/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyRUUPIFBYMDGMPN-UHFFFAOYSA-N
MW216.69 g/mol
LogP2.69
Rot. Bonds3

About 2-(3-chloro-4-methylsulfanylphenyl)acetic acid

2-(3-chloro-4-methylsulfanylphenyl)acetic acid (PubChem CID 12067650) has the molecular formula C9H9ClO2S and a molecular weight of 216.69 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfanylphenyl)acetic acid
PubChem CID12067650
Molecular FormulaC9H9ClO2S
Molecular Weight216.69 g/mol
Exact Mass216.00
IUPAC Name2-(3-chloro-4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(CC(=O)O)cc1Cl
InChIInChI=1S/C9H9ClO2S/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyRUUPIFBYMDGMPN-UHFFFAOYSA-N
XLogP2.69
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 ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-(3-chloro-4-methylsulfanylphenyl)acetic acid (CID 12067650) is 2-(3-chloro-4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(3-chloro-4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-(3-chloro-4-methylsulfanylphenyl)acetic acid is CSc1ccc(CC(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylsulfanylphenyl)acetic acid?
The InChIKey is RUUPIFBYMDGMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2S/c1-13-8-3-2-6(4-7(8)10)5-9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(3-chloro-4-methylsulfanylphenyl)acetic acid?
2-(3-chloro-4-methylsulfanylphenyl)acetic acid has a molecular weight of 216.69 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 12067650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).