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

C4H4ClNOS2 — CID 57280545

IUPAC3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1csc(=S)n1CCl
InChIInChI=1S/C4H4ClNOS2/c5-2-6-3(7)1-9-4(6)8/h1,7H,2H2
InChIKeyZGUNUEGTPGZAFW-UHFFFAOYSA-N
MW181.67 g/mol
LogP2.18
Rot. Bonds1

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

3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 57280545) has the molecular formula C4H4ClNOS2 and a molecular weight of 181.67 g/mol. Its IUPAC name is 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione
PubChem CID57280545
Molecular FormulaC4H4ClNOS2
Molecular Weight181.67 g/mol
Exact Mass180.94
IUPAC Name3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESOc1csc(=S)n1CCl
InChIInChI=1S/C4H4ClNOS2/c5-2-6-3(7)1-9-4(6)8/h1,7H,2H2
InChIKeyZGUNUEGTPGZAFW-UHFFFAOYSA-N
XLogP2.18
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-4-hydroxy-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-Methyl-2-sulfanylidene-1,3-thiazol-4-yl)oxidanium
CID 143254972

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione (CID 57280545) is 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione is Oc1csc(=S)n1CCl.
What is the InChIKey of 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is ZGUNUEGTPGZAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClNOS2/c5-2-6-3(7)1-9-4(6)8/h1,7H,2H2.
What are the key properties of 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione?
3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 181.67 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 57280545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).