5-methoxy-3-methyl-2-sulfanylbenzoic acid

C9H10O3S — CID 91874590

IUPAC5-methoxy-3-methyl-2-sulfanylbenzoic acid
SMILESCOc1cc(C)c(S)c(C(=O)O)c1
InChIInChI=1S/C9H10O3S/c1-5-3-6(12-2)4-7(8(5)13)9(10)11/h3-4,13H,1-2H3,(H,10,11)
InChIKeyXKSNWOTYXXLXEV-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.99
Rot. Bonds2

About 5-methoxy-3-methyl-2-sulfanylbenzoic acid

5-methoxy-3-methyl-2-sulfanylbenzoic acid (PubChem CID 91874590) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 5-methoxy-3-methyl-2-sulfanylbenzoic acid.

Molecular Properties

Compound Name5-methoxy-3-methyl-2-sulfanylbenzoic acid
PubChem CID91874590
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name5-methoxy-3-methyl-2-sulfanylbenzoic acid
SMILESCOc1cc(C)c(S)c(C(=O)O)c1
InChIInChI=1S/C9H10O3S/c1-5-3-6(12-2)4-7(8(5)13)9(10)11/h3-4,13H,1-2H3,(H,10,11)
InChIKeyXKSNWOTYXXLXEV-UHFFFAOYSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362
5-methoxy-2-methoxycarbonyl-3-methylbenzoic acid
CID 14207577
2-amino-5-methoxybenzene-1,3-dicarboxylic acid
CID 66762655
1-(2-hydroxy-5-methoxy-3-methylphenyl)ethanone
CID 12616793
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
3-(hydroxymethyl)-5-methoxy-2-methylbenzoic acid
CID 141349379
2-chloro-5-methoxy-3-methylbenzoyl chloride
CID 171008342
2-hydroxy-3-iodo-5-methoxybenzoic acid
CID 100583382
6-methoxy-8-methylquinoline-4-carboxylic acid
CID 83640648
2-bromo-5-methoxy-3-methylbenzoyl chloride
CID 171004545
3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid
CID 175169696
3-ethyl-2-fluoro-5-methoxybenzoic acid
CID 123425084

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-2-sulfanylbenzoic acid?
The IUPAC name of 5-methoxy-3-methyl-2-sulfanylbenzoic acid (CID 91874590) is 5-methoxy-3-methyl-2-sulfanylbenzoic acid.
What is the SMILES notation for 5-methoxy-3-methyl-2-sulfanylbenzoic acid?
The canonical SMILES for 5-methoxy-3-methyl-2-sulfanylbenzoic acid is COc1cc(C)c(S)c(C(=O)O)c1.
What is the InChIKey of 5-methoxy-3-methyl-2-sulfanylbenzoic acid?
The InChIKey is XKSNWOTYXXLXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-5-3-6(12-2)4-7(8(5)13)9(10)11/h3-4,13H,1-2H3,(H,10,11).
What are the key properties of 5-methoxy-3-methyl-2-sulfanylbenzoic acid?
5-methoxy-3-methyl-2-sulfanylbenzoic acid has a molecular weight of 198.24 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-2-sulfanylbenzoic acid is sourced from PubChem (CID 91874590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).