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

C6H9ClN2O2S2 — CID 15860346

IUPAC3-butylsulfonyl-4-chloro-1,2,5-thiadiazole
SMILESCCCCS(=O)(=O)c1nsnc1Cl
InChIInChI=1S/C6H9ClN2O2S2/c1-2-3-4-13(10,11)6-5(7)8-12-9-6/h2-4H2,1H3
InChIKeyBTFBFVQFOLTMOD-UHFFFAOYSA-N
MW240.74 g/mol
LogP1.77
Rot. Bonds4

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

3-butylsulfonyl-4-chloro-1,2,5-thiadiazole (PubChem CID 15860346) has the molecular formula C6H9ClN2O2S2 and a molecular weight of 240.74 g/mol. Its IUPAC name is 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole.

Molecular Properties

Compound Name3-butylsulfonyl-4-chloro-1,2,5-thiadiazole
PubChem CID15860346
Molecular FormulaC6H9ClN2O2S2
Molecular Weight240.74 g/mol
Exact Mass239.98
IUPAC Name3-butylsulfonyl-4-chloro-1,2,5-thiadiazole
SMILESCCCCS(=O)(=O)c1nsnc1Cl
InChIInChI=1S/C6H9ClN2O2S2/c1-2-3-4-13(10,11)6-5(7)8-12-9-6/h2-4H2,1H3
InChIKeyBTFBFVQFOLTMOD-UHFFFAOYSA-N
XLogP1.77
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.74
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole?
The IUPAC name of 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole (CID 15860346) is 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole.
What is the SMILES notation for 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole?
The canonical SMILES for 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole is CCCCS(=O)(=O)c1nsnc1Cl.
What is the InChIKey of 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole?
The InChIKey is BTFBFVQFOLTMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2S2/c1-2-3-4-13(10,11)6-5(7)8-12-9-6/h2-4H2,1H3.
What are the key properties of 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole?
3-butylsulfonyl-4-chloro-1,2,5-thiadiazole has a molecular weight of 240.74 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfonyl-4-chloro-1,2,5-thiadiazole is sourced from PubChem (CID 15860346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).