2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile

C11H22N2O2S2 — CID 55246232

IUPAC2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSCCS(C)(=O)=O
InChIInChI=1S/C11H22N2O2S2/c1-10(2)13-11(3,9-12)5-6-16-7-8-17(4,14)15/h10,13H,5-8H2,1-4H3
InChIKeyMWNHAEQFPPDRTK-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.43
Rot. Bonds8

About 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile

2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 55246232) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
PubChem CID55246232
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSCCS(C)(=O)=O
InChIInChI=1S/C11H22N2O2S2/c1-10(2)13-11(3,9-12)5-6-16-7-8-17(4,14)15/h10,13H,5-8H2,1-4H3
InChIKeyMWNHAEQFPPDRTK-UHFFFAOYSA-N
XLogP1.43
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.43
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-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile (CID 55246232) is 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCSCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is MWNHAEQFPPDRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-10(2)13-11(3,9-12)5-6-16-7-8-17(4,14)15/h10,13H,5-8H2,1-4H3.
What are the key properties of 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 278.44 g/mol, XLogP of 1.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylsulfonylethylsulfanyl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 55246232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).