(4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate

C10H11O4S2- — CID 174612945

IUPAC(4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate
SMILESCSc1c(CS(=O)[O-])ccc(C(=O)O)c1C
InChIInChI=1S/C10H12O4S2/c1-6-8(10(11)12)4-3-7(5-16(13)14)9(6)15-2/h3-4H,5H2,1-2H3,(H,11,12)(H,13,14)/p-1
InChIKeyUWHYEOXKOVJZJA-UHFFFAOYSA-M
MW259.33 g/mol
LogP1.79
Rot. Bonds4

About (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate

(4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate (PubChem CID 174612945) has the molecular formula C10H11O4S2- and a molecular weight of 259.33 g/mol. Its IUPAC name is (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate.

Molecular Properties

Compound Name(4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate
PubChem CID174612945
Molecular FormulaC10H11O4S2-
Molecular Weight259.33 g/mol
Exact Mass259.01
IUPAC Name(4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate
SMILESCSc1c(CS(=O)[O-])ccc(C(=O)O)c1C
InChIInChI=1S/C10H12O4S2/c1-6-8(10(11)12)4-3-7(5-16(13)14)9(6)15-2/h3-4H,5H2,1-2H3,(H,11,12)(H,13,14)/p-1
InChIKeyUWHYEOXKOVJZJA-UHFFFAOYSA-M
XLogP1.79
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate?
The IUPAC name of (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate (CID 174612945) is (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate.
What is the SMILES notation for (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate?
The canonical SMILES for (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate is CSc1c(CS(=O)[O-])ccc(C(=O)O)c1C.
What is the InChIKey of (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate?
The InChIKey is UWHYEOXKOVJZJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O4S2/c1-6-8(10(11)12)4-3-7(5-16(13)14)9(6)15-2/h3-4H,5H2,1-2H3,(H,11,12)(H,13,14)/p-1.
What are the key properties of (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate?
(4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate has a molecular weight of 259.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3-methyl-2-methylsulfanylphenyl)methanesulfinate is sourced from PubChem (CID 174612945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).