3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole

C8H14N2OS — CID 130223354

IUPAC3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole
SMILESCC(C)(C)COc1ccn(S)n1
InChIInChI=1S/C8H14N2OS/c1-8(2,3)6-11-7-4-5-10(12)9-7/h4-5,12H,6H2,1-3H3
InChIKeyJEJWSOUHVJDOKV-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.00
Rot. Bonds2

About 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole

3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole (PubChem CID 130223354) has the molecular formula C8H14N2OS and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole
PubChem CID130223354
Molecular FormulaC8H14N2OS
Molecular Weight186.28 g/mol
Exact Mass186.08
IUPAC Name3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole
SMILESCC(C)(C)COc1ccn(S)n1
InChIInChI=1S/C8H14N2OS/c1-8(2,3)6-11-7-4-5-10(12)9-7/h4-5,12H,6H2,1-3H3
InChIKeyJEJWSOUHVJDOKV-UHFFFAOYSA-N
XLogP2.00
TPSA27.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole?
The IUPAC name of 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole (CID 130223354) is 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole.
What is the SMILES notation for 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole?
The canonical SMILES for 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole is CC(C)(C)COc1ccn(S)n1.
What is the InChIKey of 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole?
The InChIKey is JEJWSOUHVJDOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2OS/c1-8(2,3)6-11-7-4-5-10(12)9-7/h4-5,12H,6H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole?
3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole has a molecular weight of 186.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropoxy)-1-sulfanylpyrazole is sourced from PubChem (CID 130223354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).