2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole

C11H11ClN2O4S3 — CID 14748383

IUPAC2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(S(=O)(=O)CCc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN2O4S3/c1-20(15,16)10-13-14-11(19-10)21(17,18)7-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyRQDZPEWMUYRUGC-UHFFFAOYSA-N
MW366.87 g/mol
LogP1.61
Rot. Bonds5

About 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole

2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 14748383) has the molecular formula C11H11ClN2O4S3 and a molecular weight of 366.87 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID14748383
Molecular FormulaC11H11ClN2O4S3
Molecular Weight366.87 g/mol
Exact Mass365.96
IUPAC Name2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(S(=O)(=O)CCc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H11ClN2O4S3/c1-20(15,16)10-13-14-11(19-10)21(17,18)7-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3
InChIKeyRQDZPEWMUYRUGC-UHFFFAOYSA-N
XLogP1.61
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 51.61
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)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole (CID 14748383) is 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole is CS(=O)(=O)c1nnc(S(=O)(=O)CCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is RQDZPEWMUYRUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S3/c1-20(15,16)10-13-14-11(19-10)21(17,18)7-6-8-2-4-9(12)5-3-8/h2-5H,6-7H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 366.87 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 14748383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).