2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one

C14H24N2OS — CID 164764336

IUPAC2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one
SMILESCC(C)(C)C1SCCC2=NN(C(C)(C)C)C(=O)C21
InChIInChI=1S/C14H24N2OS/c1-13(2,3)11-10-9(7-8-18-11)15-16(12(10)17)14(4,5)6/h10-11H,7-8H2,1-6H3
InChIKeyCEBYRKXPHGLOLU-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.15
Rot. Bonds

About 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one

2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one (PubChem CID 164764336) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one.

Molecular Properties

Compound Name2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one
PubChem CID164764336
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one
SMILESCC(C)(C)C1SCCC2=NN(C(C)(C)C)C(=O)C21
InChIInChI=1S/C14H24N2OS/c1-13(2,3)11-10-9(7-8-18-11)15-16(12(10)17)14(4,5)6/h10-11H,7-8H2,1-6H3
InChIKeyCEBYRKXPHGLOLU-UHFFFAOYSA-N
XLogP3.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 61382764
2-tert-butyl-4-(1-hydroxy-2-methylpropyl)-5-methyl-4H-pyrazol-3-one
CID 167068971
3-tert-butyl-4a,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione
CID 78208161
(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
CID 89476337
(2S)-2-propan-2-ylthiolan-3-one
CID 22859542
2-(trifluoromethyl)thiolan-3-one
CID 174336178
1,5-ditert-butyl-3-fluoropyrrolidin-2-one
CID 118330057
3-tert-butyl-5,6,7,7a-tetrahydro-4aH-imidazo[4,5-d]triazin-4-one
CID 139494988
2,3,4-tritert-butylmorpholine;2,3,4-tritert-butylthiomorpholine
CID 160780859
2-tert-butyl-3-propan-2-yl-1,4-dithiepane
CID 170289624
6-methyl-2,3,4a,7a-tetrahydro-[1,4]dithiino[2,3-c]pyrrole-5,7-dione
CID 71051194
(2R)-2-propylthiolan-3-one
CID 70123125

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one?
The IUPAC name of 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one (CID 164764336) is 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one.
What is the SMILES notation for 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one?
The canonical SMILES for 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one is CC(C)(C)C1SCCC2=NN(C(C)(C)C)C(=O)C21.
What is the InChIKey of 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one?
The InChIKey is CEBYRKXPHGLOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-13(2,3)11-10-9(7-8-18-11)15-16(12(10)17)14(4,5)6/h10-11H,7-8H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one?
2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one has a molecular weight of 268.43 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-3a,4,6,7-tetrahydrothiopyrano[4,3-c]pyrazol-3-one is sourced from PubChem (CID 164764336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).