5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole

C15H28N2S — CID 58263619

IUPAC5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole
SMILESCn1nc(CCSCC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C15H28N2S/c1-14(2,3)11-18-9-8-12-10-13(15(4,5)6)17(7)16-12/h10H,8-9,11H2,1-7H3
InChIKeyJJSXETCCVIGCKR-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.04
Rot. Bonds4

About 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole

5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole (PubChem CID 58263619) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole
PubChem CID58263619
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole
SMILESCn1nc(CCSCC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C15H28N2S/c1-14(2,3)11-18-9-8-12-10-13(15(4,5)6)17(7)16-12/h10H,8-9,11H2,1-7H3
InChIKeyJJSXETCCVIGCKR-UHFFFAOYSA-N
XLogP4.04
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole?
The IUPAC name of 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole (CID 58263619) is 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole.
What is the SMILES notation for 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole?
The canonical SMILES for 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole is Cn1nc(CCSCC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole?
The InChIKey is JJSXETCCVIGCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-14(2,3)11-18-9-8-12-10-13(15(4,5)6)17(7)16-12/h10H,8-9,11H2,1-7H3.
What are the key properties of 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole?
5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole has a molecular weight of 268.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[2-(2,2-dimethylpropylsulfanyl)ethyl]-1-methylpyrazole is sourced from PubChem (CID 58263619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).