S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate

C10H13NOS2 — CID 170479498

IUPACS-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ncc(C)s1
InChIInChI=1S/C10H13NOS2/c1-8-7-11-10(14-8)5-3-4-6-13-9(2)12/h3,5,7H,4,6H2,1-2H3
InChIKeyKALHOKLZQZJLCY-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.13
Rot. Bonds4

About S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate

S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate (PubChem CID 170479498) has the molecular formula C10H13NOS2 and a molecular weight of 227.35 g/mol. Its IUPAC name is S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate
PubChem CID170479498
Molecular FormulaC10H13NOS2
Molecular Weight227.35 g/mol
Exact Mass227.04
IUPAC NameS-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ncc(C)s1
InChIInChI=1S/C10H13NOS2/c1-8-7-11-10(14-8)5-3-4-6-13-9(2)12/h3,5,7H,4,6H2,1-2H3
InChIKeyKALHOKLZQZJLCY-UHFFFAOYSA-N
XLogP3.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate (CID 170479498) is S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ncc(C)s1.
What is the InChIKey of S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate?
The InChIKey is KALHOKLZQZJLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS2/c1-8-7-11-10(14-8)5-3-4-6-13-9(2)12/h3,5,7H,4,6H2,1-2H3.
What are the key properties of S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate?
S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate has a molecular weight of 227.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5-methyl-1,3-thiazol-2-yl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).