2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid

C10H12O3S — CID 87184437

IUPAC2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid
SMILESCCC(S)(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C10H12O3S/c1-2-10(14,9(12)13)7-3-5-8(11)6-4-7/h3-6,11,14H,2H2,1H3,(H,12,13)
InChIKeyFRIVWKKOOMIFOE-UHFFFAOYSA-N
MW212.27 g/mol
LogP2.01
Rot. Bonds3

About 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid

2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid (PubChem CID 87184437) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid
PubChem CID87184437
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid
SMILESCCC(S)(C(=O)O)c1ccc(O)cc1
InChIInChI=1S/C10H12O3S/c1-2-10(14,9(12)13)7-3-5-8(11)6-4-7/h3-6,11,14H,2H2,1H3,(H,12,13)
InChIKeyFRIVWKKOOMIFOE-UHFFFAOYSA-N
XLogP2.01
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-2-sulfanylbutanoic acid
CID 87170699
2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid
CID 174655569
bis(benzene-1,4-diol);carbonic acid;propane
CID 70469220
2-hydroxy-2-(4-hydroxyphenyl)propanoic acid
CID 22056978
4-[(2R)-2-aminobutan-2-yl]phenol
CID 130649235
3-hydroxy-3-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 62396805
2-(cycloheptylamino)-2-(4-hydroxyphenyl)butanoic acid
CID 60997387
4-(2-sulfanylpropan-2-yl)phenol
CID 91874189
2-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79792550
4-(3-aminopentan-3-yl)phenol
CID 23621887
2,2-bis(4-hydroxyphenyl)pentan-3-one
CID 102133981
2,3-bis(4-hydroxyphenyl)butane-1,2,3,4-tetracarboxylic acid
CID 139878478

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid?
The IUPAC name of 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid (CID 87184437) is 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid?
The canonical SMILES for 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid is CCC(S)(C(=O)O)c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid?
The InChIKey is FRIVWKKOOMIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-2-10(14,9(12)13)7-3-5-8(11)6-4-7/h3-6,11,14H,2H2,1H3,(H,12,13).
What are the key properties of 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid?
2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid has a molecular weight of 212.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid is sourced from PubChem (CID 87184437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).