trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane

C9H13NS2 — CID 129146354

IUPACtrimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane
SMILESCc1nc(C#CS(C)(C)C)cs1
InChIInChI=1S/C9H13NS2/c1-8-10-9(7-11-8)5-6-12(2,3)4/h7H,1-4H3
InChIKeyMTCGYNTZUVBSDA-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.45
Rot. Bonds

About trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane

trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane (PubChem CID 129146354) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane.

Molecular Properties

Compound Nametrimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane
PubChem CID129146354
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Nametrimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane
SMILESCc1nc(C#CS(C)(C)C)cs1
InChIInChI=1S/C9H13NS2/c1-8-10-9(7-11-8)5-6-12(2,3)4/h7H,1-4H3
InChIKeyMTCGYNTZUVBSDA-UHFFFAOYSA-N
XLogP2.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane 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 trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane?
The IUPAC name of trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane (CID 129146354) is trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane.
What is the SMILES notation for trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane?
The canonical SMILES for trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane is Cc1nc(C#CS(C)(C)C)cs1.
What is the InChIKey of trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane?
The InChIKey is MTCGYNTZUVBSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c1-8-10-9(7-11-8)5-6-12(2,3)4/h7H,1-4H3.
What are the key properties of trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane?
trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane has a molecular weight of 199.34 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]-λ4-sulfane is sourced from PubChem (CID 129146354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).