2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole

C9H7ClN2O2S2 — CID 10612415

IUPAC2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccccc1)c1nnc(Cl)s1
InChIInChI=1S/C9H7ClN2O2S2/c10-8-11-12-9(15-8)16(13,14)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyUDMXIWUMZYFRNM-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.17
Rot. Bonds3

About 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole

2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole (PubChem CID 10612415) has the molecular formula C9H7ClN2O2S2 and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole
PubChem CID10612415
Molecular FormulaC9H7ClN2O2S2
Molecular Weight274.75 g/mol
Exact Mass273.96
IUPAC Name2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccccc1)c1nnc(Cl)s1
InChIInChI=1S/C9H7ClN2O2S2/c10-8-11-12-9(15-8)16(13,14)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyUDMXIWUMZYFRNM-UHFFFAOYSA-N
XLogP2.17
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,4-Thiadiazole, 2-chloro-5-[(phenylmethyl)thio]-
CID 10514343
2-(Benzenesulfonyl)-5-benzylsulfanyl-1,3,4-thiadiazole
CID 10593873
2-[(4-Fluorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 14748359
2-(2-Phenylethenesulfonyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 70621573
2-(Benzenesulfonyl)-5-benzylsulfonyl-1,3,4-thiadiazole
CID 10571825
2-[(E)-2-phenylethenyl]sulfonyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 20322884
2-[(4-Chlorophenyl)methylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 14748356
2-[(4-Chlorophenyl)methylsulfonyl]-5-ethylsulfonyl-1,3,4-thiadiazole
CID 14748380
2-[2-(4-Chlorophenyl)ethylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 14748383
5-Benzylsulfanylthiatriazole
CID 19860069
2-[1-(4-Chlorophenyl)propylsulfonyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 20070426
2,5-Bis(benzylsulfonyl)-1,3,4-thiadiazole
CID 20070428

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole (CID 10612415) is 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole is O=S(=O)(Cc1ccccc1)c1nnc(Cl)s1.
What is the InChIKey of 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole?
The InChIKey is UDMXIWUMZYFRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S2/c10-8-11-12-9(15-8)16(13,14)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole?
2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole has a molecular weight of 274.75 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-5-chloro-1,3,4-thiadiazole is sourced from PubChem (CID 10612415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).