2-(3,4-dimethylphenyl)sulfanylacetic acid

C10H12O2S — CID 3810784

IUPAC2-(3,4-dimethylphenyl)sulfanylacetic acid
SMILESCc1ccc(SCC(=O)O)cc1C
InChIInChI=1S/C10H12O2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyUOPJPSLAIIGJOY-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.48
Rot. Bonds3

About 2-(3,4-dimethylphenyl)sulfanylacetic acid

2-(3,4-dimethylphenyl)sulfanylacetic acid (PubChem CID 3810784) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanylacetic acid
PubChem CID3810784
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(3,4-dimethylphenyl)sulfanylacetic acid
SMILESCc1ccc(SCC(=O)O)cc1C
InChIInChI=1S/C10H12O2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyUOPJPSLAIIGJOY-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanylacetic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanylacetic acid (CID 3810784) is 2-(3,4-dimethylphenyl)sulfanylacetic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanylacetic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanylacetic acid is Cc1ccc(SCC(=O)O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanylacetic acid?
The InChIKey is UOPJPSLAIIGJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-7-3-4-9(5-8(7)2)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanylacetic acid?
2-(3,4-dimethylphenyl)sulfanylacetic acid has a molecular weight of 196.27 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanylacetic acid is sourced from PubChem (CID 3810784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).