3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide

C15H26N2O2S — CID 43531676

IUPAC3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide
SMILESCC(C)(C)c1cc(C(C)(C)C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H26N2O2S/c1-14(2,3)12-9-13(15(4,5)6)17(16-12)11-7-8-20(18,19)10-11/h9,11H,7-8,10H2,1-6H3
InChIKeyTZALXXGOPAKSRZ-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.84
Rot. Bonds1

About 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide

3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide (PubChem CID 43531676) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide
PubChem CID43531676
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide
SMILESCC(C)(C)c1cc(C(C)(C)C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H26N2O2S/c1-14(2,3)12-9-13(15(4,5)6)17(16-12)11-7-8-20(18,19)10-11/h9,11H,7-8,10H2,1-6H3
InChIKeyTZALXXGOPAKSRZ-UHFFFAOYSA-N
XLogP2.84
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]acetamide
CID 97028513
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]cyclopropanecarboxamide
CID 42940634
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]cyclobutanecarboxamide
CID 35785568
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-4-methylbenzamide
CID 30400131
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]pentanamide
CID 35785548
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-chlorobenzamide
CID 33365027
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-2-pyridin-4-ylacetamide
CID 97344962
N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]naphthalene-2-carboxamide
CID 30282998
N-[3-tert-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-3-fluorobenzamide
CID 25471752
3-bromo-N-[3-tert-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]benzamide
CID 30372814
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(4-methoxyphenoxy)acetamide
CID 18146956
N-[3-tert-butyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43042288

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide?
The IUPAC name of 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide (CID 43531676) is 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide is CC(C)(C)c1cc(C(C)(C)C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide?
The InChIKey is TZALXXGOPAKSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-14(2,3)12-9-13(15(4,5)6)17(16-12)11-7-8-20(18,19)10-11/h9,11H,7-8,10H2,1-6H3.
What are the key properties of 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide?
3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide has a molecular weight of 298.45 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butylpyrazol-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 43531676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).