4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione

C4H5NO2S2 — CID 57310109

IUPAC4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione
SMILESOCn1c(O)csc1=S
InChIInChI=1S/C4H5NO2S2/c6-2-5-3(7)1-9-4(5)8/h1,6-7H,2H2
InChIKeyIEKUNSAOJLSBIU-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.93
Rot. Bonds1

About 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione

4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione (PubChem CID 57310109) has the molecular formula C4H5NO2S2 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione
PubChem CID57310109
Molecular FormulaC4H5NO2S2
Molecular Weight163.22 g/mol
Exact Mass162.98
IUPAC Name4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione
SMILESOCn1c(O)csc1=S
InChIInChI=1S/C4H5NO2S2/c6-2-5-3(7)1-9-4(5)8/h1,6-7H,2H2
InChIKeyIEKUNSAOJLSBIU-UHFFFAOYSA-N
XLogP0.93
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione with MolForge

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

Launch Full Analysis

Related Compounds

4-Hydroxy-3-methyl-1,3-thiazole-2-thione
CID 53925009
3-Ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 54009528
3-(Hydroxymethyl)-1,3-thiazole-2-thione
CID 53996894
4-Hydroxy-3-(2-hydroxyethyl)-1,3-thiazole-2-thione
CID 54573740
4-Hydroxy-2-sulfanylidene-1,3-thiazole-3-carbaldehyde
CID 57105420
3-(1-Hydroperoxyethenyl)-4-hydroxy-1,3-thiazole-2-thione
CID 90721220
3-(2-Hydroperoxyethyl)-4-hydroxy-1,3-thiazole-2-thione
CID 91108422
3-(2-Hydroxyethenyl)-1,3-thiazole-2-thione
CID 141188626
(3-Methyl-2-sulfanylidene-1,3-thiazol-4-yl)oxidanium
CID 143254972

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione (CID 57310109) is 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione is OCn1c(O)csc1=S.
What is the InChIKey of 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione?
The InChIKey is IEKUNSAOJLSBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S2/c6-2-5-3(7)1-9-4(5)8/h1,6-7H,2H2.
What are the key properties of 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione?
4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione has a molecular weight of 163.22 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(hydroxymethyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 57310109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).