3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide

C10H11IN2OS — CID 71404101

IUPAC3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide
SMILESCSc1n[n+](C)c(-c2ccccc2)o1.[I-]
InChIInChI=1S/C10H11N2OS.HI/c1-12-9(13-10(11-12)14-2)8-6-4-3-5-7-8;/h3-7H,1-2H3;1H/q+1;/p-1
InChIKeyOWCPAPZSAFSWTI-UHFFFAOYSA-M
MW334.18 g/mol
LogP-1.11
Rot. Bonds2

About 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide

3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide (PubChem CID 71404101) has the molecular formula C10H11IN2OS and a molecular weight of 334.18 g/mol. Its IUPAC name is 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide.

Molecular Properties

Compound Name3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide
PubChem CID71404101
Molecular FormulaC10H11IN2OS
Molecular Weight334.18 g/mol
Exact Mass333.96
IUPAC Name3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide
SMILESCSc1n[n+](C)c(-c2ccccc2)o1.[I-]
InChIInChI=1S/C10H11N2OS.HI/c1-12-9(13-10(11-12)14-2)8-6-4-3-5-7-8;/h3-7H,1-2H3;1H/q+1;/p-1
InChIKeyOWCPAPZSAFSWTI-UHFFFAOYSA-M
XLogP-1.11
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide 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 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide?
The IUPAC name of 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide (CID 71404101) is 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide.
What is the SMILES notation for 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide?
The canonical SMILES for 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide is CSc1n[n+](C)c(-c2ccccc2)o1.[I-].
What is the InChIKey of 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide?
The InChIKey is OWCPAPZSAFSWTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2OS.HI/c1-12-9(13-10(11-12)14-2)8-6-4-3-5-7-8;/h3-7H,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide?
3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide has a molecular weight of 334.18 g/mol, XLogP of -1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-methylsulfanyl-2-phenyl-1,3,4-oxadiazol-3-ium iodide is sourced from PubChem (CID 71404101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).