5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol

C13H12O5S — CID 15840399

IUPAC5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol
SMILESOc1ccc(SCc2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C13H12O5S/c14-9-2-1-8(5-10(9)15)19-6-7-3-11(16)13(18)12(17)4-7/h1-5,14-18H,6H2
InChIKeyGQWVOCGQQDBGGQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.51
Rot. Bonds3

About 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol

5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol (PubChem CID 15840399) has the molecular formula C13H12O5S and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol
PubChem CID15840399
Molecular FormulaC13H12O5S
Molecular Weight280.30 g/mol
Exact Mass280.04
IUPAC Name5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol
SMILESOc1ccc(SCc2cc(O)c(O)c(O)c2)cc1O
InChIInChI=1S/C13H12O5S/c14-9-2-1-8(5-10(9)15)19-6-7-3-11(16)13(18)12(17)4-7/h1-5,14-18H,6H2
InChIKeyGQWVOCGQQDBGGQ-UHFFFAOYSA-N
XLogP2.51
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol 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 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol?
The IUPAC name of 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol (CID 15840399) is 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol.
What is the SMILES notation for 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol?
The canonical SMILES for 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol is Oc1ccc(SCc2cc(O)c(O)c(O)c2)cc1O.
What is the InChIKey of 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol?
The InChIKey is GQWVOCGQQDBGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5S/c14-9-2-1-8(5-10(9)15)19-6-7-3-11(16)13(18)12(17)4-7/h1-5,14-18H,6H2.
What are the key properties of 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol?
5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol has a molecular weight of 280.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol is sourced from PubChem (CID 15840399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).