S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate

C6H6BrNOS2 — CID 58542629

IUPACS-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate
SMILESCC(=O)SCc1nc(Br)cs1
InChIInChI=1S/C6H6BrNOS2/c1-4(9)10-3-6-8-5(7)2-11-6/h2H,3H2,1H3
InChIKeyBRFDPNZUHMMQMU-UHFFFAOYSA-N
MW252.16 g/mol
LogP2.69
Rot. Bonds2

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

S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate (PubChem CID 58542629) has the molecular formula C6H6BrNOS2 and a molecular weight of 252.16 g/mol. Its IUPAC name is S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate
PubChem CID58542629
Molecular FormulaC6H6BrNOS2
Molecular Weight252.16 g/mol
Exact Mass250.91
IUPAC NameS-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate
SMILESCC(=O)SCc1nc(Br)cs1
InChIInChI=1S/C6H6BrNOS2/c1-4(9)10-3-6-8-5(7)2-11-6/h2H,3H2,1H3
InChIKeyBRFDPNZUHMMQMU-UHFFFAOYSA-N
XLogP2.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[(4-bromo-1,3-thiazol-2-yl)methyl] 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-bromo-1,3-thiazol-2-yl)methyl] ethanethioate?
The IUPAC name of S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate (CID 58542629) is S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate?
The canonical SMILES for S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate is CC(=O)SCc1nc(Br)cs1.
What is the InChIKey of S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate?
The InChIKey is BRFDPNZUHMMQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNOS2/c1-4(9)10-3-6-8-5(7)2-11-6/h2H,3H2,1H3.
What are the key properties of S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate?
S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate has a molecular weight of 252.16 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-bromo-1,3-thiazol-2-yl)methyl] ethanethioate is sourced from PubChem (CID 58542629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).