4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C8H12N2O3S — CID 143542315

IUPAC4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(C(N)SO)c1O
InChIInChI=1S/C8H12N2O3S/c1-4-7(12)6(8(9)14-13)5(3-11)2-10-4/h2,8,11-13H,3,9H2,1H3
InChIKeyYWQOXQQGXWQMBG-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.75
Rot. Bonds3

About 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 143542315) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID143542315
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(C(N)SO)c1O
InChIInChI=1S/C8H12N2O3S/c1-4-7(12)6(8(9)14-13)5(3-11)2-10-4/h2,8,11-13H,3,9H2,1H3
InChIKeyYWQOXQQGXWQMBG-UHFFFAOYSA-N
XLogP0.75
TPSA99.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol 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-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 143542315) is 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(C(N)SO)c1O.
What is the InChIKey of 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is YWQOXQQGXWQMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-4-7(12)6(8(9)14-13)5(3-11)2-10-4/h2,8,11-13H,3,9H2,1H3.
What are the key properties of 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 216.26 g/mol, XLogP of 0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 143542315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).