5-butan-2-ylsulfonyl-4-methylthiadiazole

C7H12N2O2S2 — CID 3800286

IUPAC5-butan-2-ylsulfonyl-4-methylthiadiazole
SMILESCCC(C)S(=O)(=O)c1snnc1C
InChIInChI=1S/C7H12N2O2S2/c1-4-5(2)13(10,11)7-6(3)8-9-12-7/h5H,4H2,1-3H3
InChIKeyXCSUSAQCFVABBY-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.42
Rot. Bonds3

About 5-butan-2-ylsulfonyl-4-methylthiadiazole

5-butan-2-ylsulfonyl-4-methylthiadiazole (PubChem CID 3800286) has the molecular formula C7H12N2O2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 5-butan-2-ylsulfonyl-4-methylthiadiazole.

Molecular Properties

Compound Name5-butan-2-ylsulfonyl-4-methylthiadiazole
PubChem CID3800286
Molecular FormulaC7H12N2O2S2
Molecular Weight220.32 g/mol
Exact Mass220.03
IUPAC Name5-butan-2-ylsulfonyl-4-methylthiadiazole
SMILESCCC(C)S(=O)(=O)c1snnc1C
InChIInChI=1S/C7H12N2O2S2/c1-4-5(2)13(10,11)7-6(3)8-9-12-7/h5H,4H2,1-3H3
InChIKeyXCSUSAQCFVABBY-UHFFFAOYSA-N
XLogP1.42
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-ylsulfonyl-4-methylthiadiazole?
The IUPAC name of 5-butan-2-ylsulfonyl-4-methylthiadiazole (CID 3800286) is 5-butan-2-ylsulfonyl-4-methylthiadiazole.
What is the SMILES notation for 5-butan-2-ylsulfonyl-4-methylthiadiazole?
The canonical SMILES for 5-butan-2-ylsulfonyl-4-methylthiadiazole is CCC(C)S(=O)(=O)c1snnc1C.
What is the InChIKey of 5-butan-2-ylsulfonyl-4-methylthiadiazole?
The InChIKey is XCSUSAQCFVABBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S2/c1-4-5(2)13(10,11)7-6(3)8-9-12-7/h5H,4H2,1-3H3.
What are the key properties of 5-butan-2-ylsulfonyl-4-methylthiadiazole?
5-butan-2-ylsulfonyl-4-methylthiadiazole has a molecular weight of 220.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfonyl-4-methylthiadiazole is sourced from PubChem (CID 3800286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).