3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

C12H20N2O2S — CID 58720033

IUPAC3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESCCn1nc2c(c1C(C)(C)C)CS(=O)(=O)CC2
InChIInChI=1S/C12H20N2O2S/c1-5-14-11(12(2,3)4)9-8-17(15,16)7-6-10(9)13-14/h5-8H2,1-4H3
InChIKeyQLUCEJLNMSEJGV-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.67
Rot. Bonds1

About 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide

3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (PubChem CID 58720033) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
PubChem CID58720033
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
SMILESCCn1nc2c(c1C(C)(C)C)CS(=O)(=O)CC2
InChIInChI=1S/C12H20N2O2S/c1-5-14-11(12(2,3)4)9-8-17(15,16)7-6-10(9)13-14/h5-8H2,1-4H3
InChIKeyQLUCEJLNMSEJGV-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The IUPAC name of 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide (CID 58720033) is 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide.
What is the SMILES notation for 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The canonical SMILES for 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is CCn1nc2c(c1C(C)(C)C)CS(=O)(=O)CC2.
What is the InChIKey of 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
The InChIKey is QLUCEJLNMSEJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-14-11(12(2,3)4)9-8-17(15,16)7-6-10(9)13-14/h5-8H2,1-4H3.
What are the key properties of 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide?
3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide has a molecular weight of 256.37 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-ethyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide is sourced from PubChem (CID 58720033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).