1,3-thiazole-5-thiol

C3H3NS2 — CID 4713214

IUPAC1,3-thiazole-5-thiol
SMILESSc1cncs1
InChIInChI=1S/C3H3NS2/c5-3-1-4-2-6-3/h1-2,5H
InChIKeyPKXGJLZKCTVTDR-UHFFFAOYSA-N
MW117.20 g/mol
LogP1.43
Rot. Bonds

About 1,3-thiazole-5-thiol

1,3-thiazole-5-thiol (PubChem CID 4713214) has the molecular formula C3H3NS2 and a molecular weight of 117.20 g/mol. Its IUPAC name is 1,3-thiazole-5-thiol.

Molecular Properties

Compound Name1,3-thiazole-5-thiol
PubChem CID4713214
Molecular FormulaC3H3NS2
Molecular Weight117.20 g/mol
Exact Mass116.97
IUPAC Name1,3-thiazole-5-thiol
SMILESSc1cncs1
InChIInChI=1S/C3H3NS2/c5-3-1-4-2-6-3/h1-2,5H
InChIKeyPKXGJLZKCTVTDR-UHFFFAOYSA-N
XLogP1.43
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole-5-thiol?
The IUPAC name of 1,3-thiazole-5-thiol (CID 4713214) is 1,3-thiazole-5-thiol.
What is the SMILES notation for 1,3-thiazole-5-thiol?
The canonical SMILES for 1,3-thiazole-5-thiol is Sc1cncs1.
What is the InChIKey of 1,3-thiazole-5-thiol?
The InChIKey is PKXGJLZKCTVTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3NS2/c5-3-1-4-2-6-3/h1-2,5H.
What are the key properties of 1,3-thiazole-5-thiol?
1,3-thiazole-5-thiol has a molecular weight of 117.20 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole-5-thiol is sourced from PubChem (CID 4713214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).