3-(3,4-dimethylphenyl)sulfanylpropanoic acid

C11H14O2S — CID 2463167

IUPAC3-(3,4-dimethylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SCCC(=O)O)cc1C
InChIInChI=1S/C11H14O2S/c1-8-3-4-10(7-9(8)2)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyOVGUBQSJOHHQOX-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.87
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfanylpropanoic acid

3-(3,4-dimethylphenyl)sulfanylpropanoic acid (PubChem CID 2463167) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfanylpropanoic acid
PubChem CID2463167
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name3-(3,4-dimethylphenyl)sulfanylpropanoic acid
SMILESCc1ccc(SCCC(=O)O)cc1C
InChIInChI=1S/C11H14O2S/c1-8-3-4-10(7-9(8)2)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13)
InChIKeyOVGUBQSJOHHQOX-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfanylpropanoic acid (CID 2463167) is 3-(3,4-dimethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfanylpropanoic acid is Cc1ccc(SCCC(=O)O)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfanylpropanoic acid?
The InChIKey is OVGUBQSJOHHQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-8-3-4-10(7-9(8)2)14-6-5-11(12)13/h3-4,7H,5-6H2,1-2H3,(H,12,13).
What are the key properties of 3-(3,4-dimethylphenyl)sulfanylpropanoic acid?
3-(3,4-dimethylphenyl)sulfanylpropanoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 2463167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).