2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium

C10H16N3OS+ — CID 163601138

IUPAC2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium
SMILESCc1nn(COCC[S+](C)C)cc1C#N
InChIInChI=1S/C10H16N3OS/c1-9-10(6-11)7-13(12-9)8-14-4-5-15(2)3/h7H,4-5,8H2,1-3H3/q+1
InChIKeyGXTBJGLCBFVLGP-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.92
Rot. Bonds5

About 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium

2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium (PubChem CID 163601138) has the molecular formula C10H16N3OS+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium
PubChem CID163601138
Molecular FormulaC10H16N3OS+
Molecular Weight226.32 g/mol
Exact Mass226.10
IUPAC Name2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium
SMILESCc1nn(COCC[S+](C)C)cc1C#N
InChIInChI=1S/C10H16N3OS/c1-9-10(6-11)7-13(12-9)8-14-4-5-15(2)3/h7H,4-5,8H2,1-3H3/q+1
InChIKeyGXTBJGLCBFVLGP-UHFFFAOYSA-N
XLogP0.92
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonitrile
CID 101894347
4-[[3-(Difluoromethyl)-1-methylpyrazol-4-yl]methylsulfanyl]butanenitrile
CID 100704046
3-[[1-Methyl-4-(trifluoromethyl)pyrazol-3-yl]methylsulfanyl]-4,5-dihydro-1,2-oxazole
CID 154332828
1-(2-Methoxyethyl)-4-methylpyrazole-5-carbonitrile
CID 90147920
1-(2-Methoxyethyl)-4-methylpyrazole-3-carbonitrile
CID 123482620
4-Bromo-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrazole-3-carbonitrile
CID 134545958
1,4-Dimethyl-3-(methylsulfanylmethyl)pyrazole
CID 141963241
Ethane;3-methyl-1-(propoxymethyl)pyrazole-4-carbonitrile
CID 144474794
Trimethyl-[2-[(5-methylpyrazol-1-yl)methoxy]ethyl]-lambda4-sulfane
CID 146288254
3-(Ethylsulfanylmethyl)-1,4-dimethylpyrazole
CID 150780656
1-Ethyl-3-(ethylsulfanylmethyl)-4-methylpyrazole
CID 151237924
1,4-Dimethyl-3-(propan-2-ylsulfanylmethyl)pyrazole
CID 153717510

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium (CID 163601138) is 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium is Cc1nn(COCC[S+](C)C)cc1C#N.
What is the InChIKey of 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium?
The InChIKey is GXTBJGLCBFVLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N3OS/c1-9-10(6-11)7-13(12-9)8-14-4-5-15(2)3/h7H,4-5,8H2,1-3H3/q+1.
What are the key properties of 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium?
2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium has a molecular weight of 226.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methylpyrazol-1-yl)methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 163601138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).