2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid

C10H12O2S — CID 91874745

IUPAC2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid
SMILESCc1ccc(CC(=O)O)c(S)c1C
InChIInChI=1S/C10H12O2S/c1-6-3-4-8(5-9(11)12)10(13)7(6)2/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKeyYMIIOWFMFTVVKC-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.22
Rot. Bonds2

About 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid

2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid (PubChem CID 91874745) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid
PubChem CID91874745
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid
SMILESCc1ccc(CC(=O)O)c(S)c1C
InChIInChI=1S/C10H12O2S/c1-6-3-4-8(5-9(11)12)10(13)7(6)2/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKeyYMIIOWFMFTVVKC-UHFFFAOYSA-N
XLogP2.22
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081
2-(6-bromo-2,3-dimethylphenyl)acetic acid
CID 84703622
2-(2,3-dichloro-4-methylphenyl)acetic acid
CID 119014032
2-(7-methyl-2,3-dihydro-1H-inden-4-yl)acetic acid
CID 117281877
2-(3-hydroxy-2-sulfanylphenyl)acetic acid
CID 91874082
1-(2,3,4-trimethylphenyl)propan-2-one
CID 71371849
3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]propanoic acid
CID 115218318
2-(7,8-dimethylquinolin-2-yl)acetic acid
CID 39099969
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
2-(2-methylphenyl)acetic acid
CID 67440217

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid (CID 91874745) is 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid is Cc1ccc(CC(=O)O)c(S)c1C.
What is the InChIKey of 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid?
The InChIKey is YMIIOWFMFTVVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-6-3-4-8(5-9(11)12)10(13)7(6)2/h3-4,13H,5H2,1-2H3,(H,11,12).
What are the key properties of 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid?
2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid has a molecular weight of 196.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2-sulfanylphenyl)acetic acid is sourced from PubChem (CID 91874745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).