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

C11H14O2S — CID 3354333

IUPAC2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
SMILESCC(C)(Cc1ccc(S)cc1)C(=O)O
InChIInChI=1S/C11H14O2S/c1-11(2,10(12)13)7-8-3-5-9(14)6-4-8/h3-6,14H,7H2,1-2H3,(H,12,13)
InChIKeyXXDIJXPNRJHFRH-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.63
Rot. Bonds3

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

2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid (PubChem CID 3354333) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
PubChem CID3354333
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Name2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
SMILESCC(C)(Cc1ccc(S)cc1)C(=O)O
InChIInChI=1S/C11H14O2S/c1-11(2,10(12)13)7-8-3-5-9(14)6-4-8/h3-6,14H,7H2,1-2H3,(H,12,13)
InChIKeyXXDIJXPNRJHFRH-UHFFFAOYSA-N
XLogP2.63
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.63
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-amino-2-methyl-3-(4-sulfanylphenyl)propanoic acid
CID 123948298
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
3-(4-methoxycarbonylphenyl)-2,2-dimethylpropanoic acid
CID 138111814
2,2,4-trimethyl-4-(4-sulfanylphenyl)pentanoic acid
CID 177150300
3-(4-cyclobutylphenyl)-2,2-dimethylpropanoic acid
CID 117336660
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
CID 117404944
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
CID 170340891
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654
3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117325421

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid (CID 3354333) is 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid is CC(C)(Cc1ccc(S)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid?
The InChIKey is XXDIJXPNRJHFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-11(2,10(12)13)7-8-3-5-9(14)6-4-8/h3-6,14H,7H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid?
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid has a molecular weight of 210.30 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid is sourced from PubChem (CID 3354333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).