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

C12H13ClN2O4S3 — CID 54439139

IUPAC2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(S(=O)(=O)CCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN2O4S3/c1-21(16,17)11-14-15-12(20-11)22(18,19)8-2-3-9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyWMVOHLOYVCXTCY-UHFFFAOYSA-N
MW380.90 g/mol
LogP2.00
Rot. Bonds6

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

2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole (PubChem CID 54439139) has the molecular formula C12H13ClN2O4S3 and a molecular weight of 380.90 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
PubChem CID54439139
Molecular FormulaC12H13ClN2O4S3
Molecular Weight380.90 g/mol
Exact Mass379.97
IUPAC Name2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
SMILESCS(=O)(=O)c1nnc(S(=O)(=O)CCCc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H13ClN2O4S3/c1-21(16,17)11-14-15-12(20-11)22(18,19)8-2-3-9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyWMVOHLOYVCXTCY-UHFFFAOYSA-N
XLogP2.00
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.90
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole (CID 54439139) is 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole is CS(=O)(=O)c1nnc(S(=O)(=O)CCCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
The InChIKey is WMVOHLOYVCXTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S3/c1-21(16,17)11-14-15-12(20-11)22(18,19)8-2-3-9-4-6-10(13)7-5-9/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole?
2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole has a molecular weight of 380.90 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole is sourced from PubChem (CID 54439139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).