2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile

C12H22N2O2S2 — CID 55246231

IUPAC2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
SMILESCC(C#N)(CCCSCCS(C)(=O)=O)NC1CC1
InChIInChI=1S/C12H22N2O2S2/c1-12(10-13,14-11-4-5-11)6-3-7-17-8-9-18(2,15)16/h11,14H,3-9H2,1-2H3
InChIKeyLCFXSRUSVULPNS-UHFFFAOYSA-N
MW290.45 g/mol
LogP1.58
Rot. Bonds9

About 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile

2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile (PubChem CID 55246231) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
PubChem CID55246231
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Name2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile
SMILESCC(C#N)(CCCSCCS(C)(=O)=O)NC1CC1
InChIInChI=1S/C12H22N2O2S2/c1-12(10-13,14-11-4-5-11)6-3-7-17-8-9-18(2,15)16/h11,14H,3-9H2,1-2H3
InChIKeyLCFXSRUSVULPNS-UHFFFAOYSA-N
XLogP1.58
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 51.58
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-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile (CID 55246231) is 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile is CC(C#N)(CCCSCCS(C)(=O)=O)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile?
The InChIKey is LCFXSRUSVULPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-12(10-13,14-11-4-5-11)6-3-7-17-8-9-18(2,15)16/h11,14H,3-9H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile?
2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile has a molecular weight of 290.45 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-5-(2-methylsulfonylethylsulfanyl)pentanenitrile is sourced from PubChem (CID 55246231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).