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

C10H9ClN2O4S3 — CID 14748356

IUPAC2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C10H9ClN2O4S3/c1-19(14,15)9-12-13-10(18-9)20(16,17)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyUBDNEFQZVCMRIA-UHFFFAOYSA-N
MW352.85 g/mol
LogP1.57
Rot. Bonds4

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

2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 14748356) has the molecular formula C10H9ClN2O4S3 and a molecular weight of 352.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID14748356
Molecular FormulaC10H9ClN2O4S3
Molecular Weight352.85 g/mol
Exact Mass351.94
IUPAC Name2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)s1
InChIInChI=1S/C10H9ClN2O4S3/c1-19(14,15)9-12-13-10(18-9)20(16,17)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKeyUBDNEFQZVCMRIA-UHFFFAOYSA-N
XLogP1.57
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.85
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole (CID 14748356) is 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole is CS(=O)(=O)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is UBDNEFQZVCMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4S3/c1-19(14,15)9-12-13-10(18-9)20(16,17)6-7-2-4-8(11)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 352.85 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 14748356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).