1,3-thiazol-4-ylmethanethiol

C4H5NS2 — CID 39099693

IUPAC1,3-thiazol-4-ylmethanethiol
SMILESSCc1cscn1
InChIInChI=1S/C4H5NS2/c6-1-4-2-7-3-5-4/h2-3,6H,1H2
InChIKeySNCMPUVRAZFKCG-UHFFFAOYSA-N
MW131.22 g/mol
LogP1.57
Rot. Bonds1

About 1,3-thiazol-4-ylmethanethiol

1,3-thiazol-4-ylmethanethiol (PubChem CID 39099693) has the molecular formula C4H5NS2 and a molecular weight of 131.22 g/mol. Its IUPAC name is 1,3-thiazol-4-ylmethanethiol.

Molecular Properties

Compound Name1,3-thiazol-4-ylmethanethiol
PubChem CID39099693
Molecular FormulaC4H5NS2
Molecular Weight131.22 g/mol
Exact Mass130.99
IUPAC Name1,3-thiazol-4-ylmethanethiol
SMILESSCc1cscn1
InChIInChI=1S/C4H5NS2/c6-1-4-2-7-3-5-4/h2-3,6H,1H2
InChIKeySNCMPUVRAZFKCG-UHFFFAOYSA-N
XLogP1.57
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.22
LogP ≤ 51.57
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-thiazol-4-ylmethanethiol?
The IUPAC name of 1,3-thiazol-4-ylmethanethiol (CID 39099693) is 1,3-thiazol-4-ylmethanethiol.
What is the SMILES notation for 1,3-thiazol-4-ylmethanethiol?
The canonical SMILES for 1,3-thiazol-4-ylmethanethiol is SCc1cscn1.
What is the InChIKey of 1,3-thiazol-4-ylmethanethiol?
The InChIKey is SNCMPUVRAZFKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NS2/c6-1-4-2-7-3-5-4/h2-3,6H,1H2.
What are the key properties of 1,3-thiazol-4-ylmethanethiol?
1,3-thiazol-4-ylmethanethiol has a molecular weight of 131.22 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-ylmethanethiol is sourced from PubChem (CID 39099693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).