5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole

C12H20N2S — CID 122496681

IUPAC5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole
SMILESCc1cc(SCC2CCCCC2)n(C)n1
InChIInChI=1S/C12H20N2S/c1-10-8-12(14(2)13-10)15-9-11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3
InChIKeyMNECTWOMCPKGRS-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.40
Rot. Bonds3

About 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole

5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole (PubChem CID 122496681) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole
PubChem CID122496681
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole
SMILESCc1cc(SCC2CCCCC2)n(C)n1
InChIInChI=1S/C12H20N2S/c1-10-8-12(14(2)13-10)15-9-11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3
InChIKeyMNECTWOMCPKGRS-UHFFFAOYSA-N
XLogP3.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4,4-Difluorobut-3-enylsulfanyl)-1,3-dimethylpyrazole
CID 21850411
1-Methyl-5-(2-methylpropylsulfanyl)-3-(trifluoromethyl)pyrazole
CID 53716391
5-(1-Cyclohexyl-1-fluoroethyl)sulfonyl-3-(difluoromethyl)-1-methylpyrazole
CID 122496678
1-Methyl-5-propan-2-ylsulfanyl-3-(trifluoromethyl)pyrazole
CID 141140302
[1-(Cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl] thiocyanate
CID 157042175
2-[(2,5-Dimethylpyrazol-3-yl)sulfanylmethyl]-3,3,3-trifluoropropanenitrile
CID 103371232
3-(2,5-Dimethylpyrazol-3-yl)sulfanylprop-1-en-2-yl-trifluoroboranuide
CID 106747012
1,5-Dimethyl-3-(methylsulfanyl)-1H-pyrazole
CID 12407068
1,3-Dimethyl-5-methylsulfanylpyrazole
CID 12407073
1,5-Dimethyl-3-(propylsulfanyl)-1H-pyrazole
CID 20296807
3-Ethylsulfanyl-1,5-dimethylpyrazole
CID 90338979
3-(2,2-Dimethylpropylsulfanyl)-1,5-dimethylpyrazole
CID 117622140

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole?
The IUPAC name of 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole (CID 122496681) is 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole is Cc1cc(SCC2CCCCC2)n(C)n1.
What is the InChIKey of 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole?
The InChIKey is MNECTWOMCPKGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-10-8-12(14(2)13-10)15-9-11-6-4-3-5-7-11/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole?
5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole has a molecular weight of 224.37 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethylsulfanyl)-1,3-dimethylpyrazole is sourced from PubChem (CID 122496681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).