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

C11H12N2S3 — CID 79325985

IUPAC2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCCSc2ccccc2)s1
InChIInChI=1S/C11H12N2S3/c1-9-12-13-11(16-9)15-8-7-14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyOSPBIHIENWJAFE-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.73
Rot. Bonds5

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

2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole (PubChem CID 79325985) has the molecular formula C11H12N2S3 and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole
PubChem CID79325985
Molecular FormulaC11H12N2S3
Molecular Weight268.43 g/mol
Exact Mass268.02
IUPAC Name2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole
SMILESCc1nnc(SCCSc2ccccc2)s1
InChIInChI=1S/C11H12N2S3/c1-9-12-13-11(16-9)15-8-7-14-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyOSPBIHIENWJAFE-UHFFFAOYSA-N
XLogP3.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole (CID 79325985) is 2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole is Cc1nnc(SCCSc2ccccc2)s1.
What is the InChIKey of 2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole?
The InChIKey is OSPBIHIENWJAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S3/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-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole?
2-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole has a molecular weight of 268.43 g/mol, XLogP of 3.73, 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-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole is sourced from PubChem (CID 79325985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).