4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide

C12H20N2O2S — CID 153449396

IUPAC4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide
SMILESCC(C)(C)c1cnn(C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)10-8-13-14(9-10)11-4-6-17(15,16)7-5-11/h8-9,11H,4-7H2,1-3H3
InChIKeyFZSXFDQCVIZOCW-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.93
Rot. Bonds1

About 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide

4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide (PubChem CID 153449396) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide
PubChem CID153449396
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide
SMILESCC(C)(C)c1cnn(C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)10-8-13-14(9-10)11-4-6-17(15,16)7-5-11/h8-9,11H,4-7H2,1-3H3
InChIKeyFZSXFDQCVIZOCW-UHFFFAOYSA-N
XLogP1.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide?
The IUPAC name of 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide (CID 153449396) is 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide?
The canonical SMILES for 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide is CC(C)(C)c1cnn(C2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide?
The InChIKey is FZSXFDQCVIZOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)10-8-13-14(9-10)11-4-6-17(15,16)7-5-11/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide?
4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide has a molecular weight of 256.37 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylpyrazol-1-yl)thiane 1,1-dioxide is sourced from PubChem (CID 153449396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).