S-methyl 1,3-thiazole-4-carbothioate

C5H5NOS2 — CID 25307150

IUPACS-methyl 1,3-thiazole-4-carbothioate
SMILESCSC(=O)c1cscn1
InChIInChI=1S/C5H5NOS2/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3
InChIKeyJCDANFLSZQWXJF-UHFFFAOYSA-N
MW159.24 g/mol
LogP1.65
Rot. Bonds1

About S-methyl 1,3-thiazole-4-carbothioate

S-methyl 1,3-thiazole-4-carbothioate (PubChem CID 25307150) has the molecular formula C5H5NOS2 and a molecular weight of 159.24 g/mol. Its IUPAC name is S-methyl 1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-methyl 1,3-thiazole-4-carbothioate
PubChem CID25307150
Molecular FormulaC5H5NOS2
Molecular Weight159.24 g/mol
Exact Mass158.98
IUPAC NameS-methyl 1,3-thiazole-4-carbothioate
SMILESCSC(=O)c1cscn1
InChIInChI=1S/C5H5NOS2/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3
InChIKeyJCDANFLSZQWXJF-UHFFFAOYSA-N
XLogP1.65
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 1,3-thiazole-4-carbothioate?
The IUPAC name of S-methyl 1,3-thiazole-4-carbothioate (CID 25307150) is S-methyl 1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-methyl 1,3-thiazole-4-carbothioate?
The canonical SMILES for S-methyl 1,3-thiazole-4-carbothioate is CSC(=O)c1cscn1.
What is the InChIKey of S-methyl 1,3-thiazole-4-carbothioate?
The InChIKey is JCDANFLSZQWXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS2/c1-8-5(7)4-2-9-3-6-4/h2-3H,1H3.
What are the key properties of S-methyl 1,3-thiazole-4-carbothioate?
S-methyl 1,3-thiazole-4-carbothioate has a molecular weight of 159.24 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 1,3-thiazole-4-carbothioate is sourced from PubChem (CID 25307150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).