3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole

C12H22N2S — CID 163417059

IUPAC3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole
SMILESCC(C)c1cc(SCC(C)(C)C)nn1C
InChIInChI=1S/C12H22N2S/c1-9(2)10-7-11(13-14(10)6)15-8-12(3,4)5/h7,9H,8H2,1-6H3
InChIKeyAFHSSTXNUHKXJT-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.68
Rot. Bonds3

About 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole

3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole (PubChem CID 163417059) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole
PubChem CID163417059
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole
SMILESCC(C)c1cc(SCC(C)(C)C)nn1C
InChIInChI=1S/C12H22N2S/c1-9(2)10-7-11(13-14(10)6)15-8-12(3,4)5/h7,9H,8H2,1-6H3
InChIKeyAFHSSTXNUHKXJT-UHFFFAOYSA-N
XLogP3.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole?
The IUPAC name of 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole (CID 163417059) is 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole.
What is the SMILES notation for 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole?
The canonical SMILES for 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole is CC(C)c1cc(SCC(C)(C)C)nn1C.
What is the InChIKey of 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole?
The InChIKey is AFHSSTXNUHKXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-9(2)10-7-11(13-14(10)6)15-8-12(3,4)5/h7,9H,8H2,1-6H3.
What are the key properties of 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole?
3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole has a molecular weight of 226.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylsulfanyl)-1-methyl-5-propan-2-ylpyrazole is sourced from PubChem (CID 163417059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).