2-(2-sulfanylpropan-2-yl)benzoic acid

C10H12O2S — CID 91874166

IUPAC2-(2-sulfanylpropan-2-yl)benzoic acid
SMILESCC(C)(S)c1ccccc1C(=O)O
InChIInChI=1S/C10H12O2S/c1-10(2,13)8-6-4-3-5-7(8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
InChIKeyUIRJMANHCBSARB-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.55
Rot. Bonds2

About 2-(2-sulfanylpropan-2-yl)benzoic acid

2-(2-sulfanylpropan-2-yl)benzoic acid (PubChem CID 91874166) has the molecular formula C10H12O2S and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(2-sulfanylpropan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-sulfanylpropan-2-yl)benzoic acid
PubChem CID91874166
Molecular FormulaC10H12O2S
Molecular Weight196.27 g/mol
Exact Mass196.06
IUPAC Name2-(2-sulfanylpropan-2-yl)benzoic acid
SMILESCC(C)(S)c1ccccc1C(=O)O
InChIInChI=1S/C10H12O2S/c1-10(2,13)8-6-4-3-5-7(8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
InChIKeyUIRJMANHCBSARB-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
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-(2-methoxypropan-2-yl)benzoic acid
CID 117111487
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
2-[carboxy-(2-carboxyphenyl)-hydroxymethyl]benzoic acid;2-hydroxyacetic acid
CID 68780546
2-(2-methanidylpropan-2-yl)benzoic acid;nickel;bis(trimethylphosphanium)
CID 134850850
2-hydroxybenzoic acid;2-[2-(2-hydroxyphenyl)propan-2-yl]phenol
CID 174517600
2-(2-methyl-1-methylsulfonylpropan-2-yl)benzoic acid
CID 115047804
2-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83856053
2-(1-hydroxy-2-oxo-1-phenylethyl)benzoic acid
CID 139999915
2,3-ditert-butylbenzoic acid
CID 19875149
2-(1-amino-1-sulfopropyl)benzoic acid
CID 175187681
hydron;phthalic acid
CID 67386665
CID 66717184
CID 66717184

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylpropan-2-yl)benzoic acid?
The IUPAC name of 2-(2-sulfanylpropan-2-yl)benzoic acid (CID 91874166) is 2-(2-sulfanylpropan-2-yl)benzoic acid.
What is the SMILES notation for 2-(2-sulfanylpropan-2-yl)benzoic acid?
The canonical SMILES for 2-(2-sulfanylpropan-2-yl)benzoic acid is CC(C)(S)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-sulfanylpropan-2-yl)benzoic acid?
The InChIKey is UIRJMANHCBSARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S/c1-10(2,13)8-6-4-3-5-7(8)9(11)12/h3-6,13H,1-2H3,(H,11,12).
What are the key properties of 2-(2-sulfanylpropan-2-yl)benzoic acid?
2-(2-sulfanylpropan-2-yl)benzoic acid has a molecular weight of 196.27 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylpropan-2-yl)benzoic acid is sourced from PubChem (CID 91874166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).