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

C9H10O3S — CID 175169696

IUPAC3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid
SMILESCc1cc(C(=O)O)c(S)c(O)c1C
InChIInChI=1S/C9H10O3S/c1-4-3-6(9(11)12)8(13)7(10)5(4)2/h3,10,13H,1-2H3,(H,11,12)
InChIKeyWDDSFMXXRIPOIY-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.00
Rot. Bonds1

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

3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid (PubChem CID 175169696) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid
PubChem CID175169696
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid
SMILESCc1cc(C(=O)O)c(S)c(O)c1C
InChIInChI=1S/C9H10O3S/c1-4-3-6(9(11)12)8(13)7(10)5(4)2/h3,10,13H,1-2H3,(H,11,12)
InChIKeyWDDSFMXXRIPOIY-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid?
The IUPAC name of 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid (CID 175169696) is 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid.
What is the SMILES notation for 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid?
The canonical SMILES for 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid is Cc1cc(C(=O)O)c(S)c(O)c1C.
What is the InChIKey of 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid?
The InChIKey is WDDSFMXXRIPOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-4-3-6(9(11)12)8(13)7(10)5(4)2/h3,10,13H,1-2H3,(H,11,12).
What are the key properties of 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid?
3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid has a molecular weight of 198.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid is sourced from PubChem (CID 175169696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).