5-tert-butyl-3-methylsulfanyl-1H-pyrazole

C8H14N2S — CID 2805744

IUPAC5-tert-butyl-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C8H14N2S/c1-8(2,3)6-5-7(11-4)10-9-6/h5H,1-4H3,(H,9,10)
InChIKeyDXZIRUOMQMUUFL-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.43
Rot. Bonds1

About 5-tert-butyl-3-methylsulfanyl-1H-pyrazole

5-tert-butyl-3-methylsulfanyl-1H-pyrazole (PubChem CID 2805744) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 5-tert-butyl-3-methylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-methylsulfanyl-1H-pyrazole
PubChem CID2805744
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name5-tert-butyl-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C8H14N2S/c1-8(2,3)6-5-7(11-4)10-9-6/h5H,1-4H3,(H,9,10)
InChIKeyDXZIRUOMQMUUFL-UHFFFAOYSA-N
XLogP2.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methylsulfanyl-1H-pyrazole?
The IUPAC name of 5-tert-butyl-3-methylsulfanyl-1H-pyrazole (CID 2805744) is 5-tert-butyl-3-methylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-tert-butyl-3-methylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-tert-butyl-3-methylsulfanyl-1H-pyrazole is CSc1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of 5-tert-butyl-3-methylsulfanyl-1H-pyrazole?
The InChIKey is DXZIRUOMQMUUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-8(2,3)6-5-7(11-4)10-9-6/h5H,1-4H3,(H,9,10).
What are the key properties of 5-tert-butyl-3-methylsulfanyl-1H-pyrazole?
5-tert-butyl-3-methylsulfanyl-1H-pyrazole has a molecular weight of 170.28 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methylsulfanyl-1H-pyrazole is sourced from PubChem (CID 2805744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).