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

C11H11ClN2O2S4 — CID 2821450

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCCS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN2O2S4/c1-17-10-13-14-11(19-10)18-6-7-20(15,16)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3
InChIKeyVGTRRGZCPGOGLJ-UHFFFAOYSA-N
MW366.94 g/mol
LogP3.48
Rot. Bonds6

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

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (PubChem CID 2821450) has the molecular formula C11H11ClN2O2S4 and a molecular weight of 366.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
PubChem CID2821450
Molecular FormulaC11H11ClN2O2S4
Molecular Weight366.94 g/mol
Exact Mass365.94
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
SMILESCSc1nnc(SCCS(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN2O2S4/c1-17-10-13-14-11(19-10)18-6-7-20(15,16)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3
InChIKeyVGTRRGZCPGOGLJ-UHFFFAOYSA-N
XLogP3.48
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole (CID 2821450) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is CSc1nnc(SCCS(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
The InChIKey is VGTRRGZCPGOGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2S4/c1-17-10-13-14-11(19-10)18-6-7-20(15,16)9-4-2-8(12)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole has a molecular weight of 366.94 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 2821450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).