3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid

C15H14O3S — CID 101161005

IUPAC3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)c(O)c1Sc1ccccc1
InChIInChI=1S/C15H14O3S/c1-9-8-12(15(17)18)10(2)13(16)14(9)19-11-6-4-3-5-7-11/h3-8,16H,1-2H3,(H,17,18)
InChIKeyCHZYLUSCIZLLKT-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.86
Rot. Bonds3

About 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid

3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid (PubChem CID 101161005) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid.

Molecular Properties

Compound Name3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid
PubChem CID101161005
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)c(O)c1Sc1ccccc1
InChIInChI=1S/C15H14O3S/c1-9-8-12(15(17)18)10(2)13(16)14(9)19-11-6-4-3-5-7-11/h3-8,16H,1-2H3,(H,17,18)
InChIKeyCHZYLUSCIZLLKT-UHFFFAOYSA-N
XLogP3.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
ethyl 2-hydroxy-4-methyl-3-phenylsulfanylbenzoate
CID 102405084
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971
ethyl 2-hydroxy-4-methyl-3,5-bis(phenylsulfanyl)benzoate
CID 102405086
methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
CID 134930296
ethyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
CID 10859170
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599
2-(3,5-dichlorophenyl)sulfanyl-3-methylbenzoic acid
CID 112736361
2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
CID 10039011

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid?
The IUPAC name of 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid (CID 101161005) is 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid.
What is the SMILES notation for 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid?
The canonical SMILES for 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid is Cc1cc(C(=O)O)c(C)c(O)c1Sc1ccccc1.
What is the InChIKey of 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid?
The InChIKey is CHZYLUSCIZLLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-9-8-12(15(17)18)10(2)13(16)14(9)19-11-6-4-3-5-7-11/h3-8,16H,1-2H3,(H,17,18).
What are the key properties of 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid?
3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid has a molecular weight of 274.34 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,5-dimethyl-4-phenylsulfanylbenzoic acid is sourced from PubChem (CID 101161005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).