2H-1,3-thiazol-3-ylmethanethiol

C4H7NS2 — CID 173437076

IUPAC2H-1,3-thiazol-3-ylmethanethiol
SMILESSCN1C=CSC1
InChIInChI=1S/C4H7NS2/c6-3-5-1-2-7-4-5/h1-2,6H,3-4H2
InChIKeyQWPWYMCFXHBOJB-UHFFFAOYSA-N
MW133.24 g/mol
LogP1.35
Rot. Bonds1

About 2H-1,3-thiazol-3-ylmethanethiol

2H-1,3-thiazol-3-ylmethanethiol (PubChem CID 173437076) has the molecular formula C4H7NS2 and a molecular weight of 133.24 g/mol. Its IUPAC name is 2H-1,3-thiazol-3-ylmethanethiol.

Molecular Properties

Compound Name2H-1,3-thiazol-3-ylmethanethiol
PubChem CID173437076
Molecular FormulaC4H7NS2
Molecular Weight133.24 g/mol
Exact Mass133.00
IUPAC Name2H-1,3-thiazol-3-ylmethanethiol
SMILESSCN1C=CSC1
InChIInChI=1S/C4H7NS2/c6-3-5-1-2-7-4-5/h1-2,6H,3-4H2
InChIKeyQWPWYMCFXHBOJB-UHFFFAOYSA-N
XLogP1.35
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.24
LogP ≤ 51.35
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 2H-1,3-thiazol-3-ylmethanethiol?
The IUPAC name of 2H-1,3-thiazol-3-ylmethanethiol (CID 173437076) is 2H-1,3-thiazol-3-ylmethanethiol.
What is the SMILES notation for 2H-1,3-thiazol-3-ylmethanethiol?
The canonical SMILES for 2H-1,3-thiazol-3-ylmethanethiol is SCN1C=CSC1.
What is the InChIKey of 2H-1,3-thiazol-3-ylmethanethiol?
The InChIKey is QWPWYMCFXHBOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NS2/c6-3-5-1-2-7-4-5/h1-2,6H,3-4H2.
What are the key properties of 2H-1,3-thiazol-3-ylmethanethiol?
2H-1,3-thiazol-3-ylmethanethiol has a molecular weight of 133.24 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-thiazol-3-ylmethanethiol is sourced from PubChem (CID 173437076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).