2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile

C9H18N2O2S2 — CID 63659246

IUPAC2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile
SMILESCCNC(C)(C#N)CSCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S2/c1-4-11-9(2,7-10)8-14-5-6-15(3,12)13/h11H,4-6,8H2,1-3H3
InChIKeyONASEGVOKKJUMC-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.66
Rot. Bonds7

About 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile

2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile (PubChem CID 63659246) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile
PubChem CID63659246
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile
SMILESCCNC(C)(C#N)CSCCS(C)(=O)=O
InChIInChI=1S/C9H18N2O2S2/c1-4-11-9(2,7-10)8-14-5-6-15(3,12)13/h11H,4-6,8H2,1-3H3
InChIKeyONASEGVOKKJUMC-UHFFFAOYSA-N
XLogP0.66
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile?
The IUPAC name of 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile (CID 63659246) is 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile.
What is the SMILES notation for 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile?
The canonical SMILES for 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile is CCNC(C)(C#N)CSCCS(C)(=O)=O.
What is the InChIKey of 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile?
The InChIKey is ONASEGVOKKJUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-4-11-9(2,7-10)8-14-5-6-15(3,12)13/h11H,4-6,8H2,1-3H3.
What are the key properties of 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile?
2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile has a molecular weight of 250.39 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile is sourced from PubChem (CID 63659246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).