3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride

C6H6ClNOS3 — CID 609419

IUPAC3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride
SMILESCSc1nsc(SC)c1C(=O)Cl
InChIInChI=1S/C6H6ClNOS3/c1-10-5-3(4(7)9)6(11-2)12-8-5/h1-2H3
InChIKeyRGTALKSXFRVNIG-UHFFFAOYSA-N
MW239.77 g/mol
LogP2.97
Rot. Bonds3

About 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride

3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride (PubChem CID 609419) has the molecular formula C6H6ClNOS3 and a molecular weight of 239.77 g/mol. Its IUPAC name is 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride.

Molecular Properties

Compound Name3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride
PubChem CID609419
Molecular FormulaC6H6ClNOS3
Molecular Weight239.77 g/mol
Exact Mass238.93
IUPAC Name3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride
SMILESCSc1nsc(SC)c1C(=O)Cl
InChIInChI=1S/C6H6ClNOS3/c1-10-5-3(4(7)9)6(11-2)12-8-5/h1-2H3
InChIKeyRGTALKSXFRVNIG-UHFFFAOYSA-N
XLogP2.97
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

3,5-Bis(methylsulfonyl)-1,2-thiazole-4-carbonyl chloride
CID 20228907
3,5-Bis(methylsulfanyl)-1,2-thiazole-4-carbaldehyde
CID 20623627

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride?
The IUPAC name of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride (CID 609419) is 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride.
What is the SMILES notation for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride?
The canonical SMILES for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride is CSc1nsc(SC)c1C(=O)Cl.
What is the InChIKey of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride?
The InChIKey is RGTALKSXFRVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNOS3/c1-10-5-3(4(7)9)6(11-2)12-8-5/h1-2H3.
What are the key properties of 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride?
3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride has a molecular weight of 239.77 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(methylsulfanyl)-1,2-thiazole-4-carbonyl chloride is sourced from PubChem (CID 609419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).