2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

C12H14N2O2S4 — CID 3768526

IUPAC2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCCS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C12H14N2O2S4/c1-9-3-5-10(6-4-9)20(15,16)8-7-18-12-14-13-11(17-2)19-12/h3-6H,7-8H2,1-2H3
InChIKeyFQGICRDNFWIJMD-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.13
Rot. Bonds6

About 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole

2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 3768526) has the molecular formula C12H14N2O2S4 and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID3768526
Molecular FormulaC12H14N2O2S4
Molecular Weight346.52 g/mol
Exact Mass345.99
IUPAC Name2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCCS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C12H14N2O2S4/c1-9-3-5-10(6-4-9)20(15,16)8-7-18-12-14-13-11(17-2)19-12/h3-6H,7-8H2,1-2H3
InChIKeyFQGICRDNFWIJMD-UHFFFAOYSA-N
XLogP3.13
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 3768526) is 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(SCCS(=O)(=O)c2ccc(C)cc2)s1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is FQGICRDNFWIJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S4/c1-9-3-5-10(6-4-9)20(15,16)8-7-18-12-14-13-11(17-2)19-12/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 346.52 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 3768526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).