2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole

C11H12N2OS2 — CID 4221172

IUPAC2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCCOc2ccccc2)s1
InChIInChI=1S/C11H12N2OS2/c1-9-12-13-11(16-9)15-8-7-14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyQZWPZKCSTXTGHH-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.02
Rot. Bonds5

About 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole

2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole (PubChem CID 4221172) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole
PubChem CID4221172
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCCOc2ccccc2)s1
InChIInChI=1S/C11H12N2OS2/c1-9-12-13-11(16-9)15-8-7-14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyQZWPZKCSTXTGHH-UHFFFAOYSA-N
XLogP3.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole 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 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole (CID 4221172) is 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole is Cc1nnc(SCCOc2ccccc2)s1.
What is the InChIKey of 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is QZWPZKCSTXTGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-9-12-13-11(16-9)15-8-7-14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole?
2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 252.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 4221172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).