2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile

C13H24N2S — CID 80721565

IUPAC2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile
SMILESCC(C)(C#N)CCCNCC1(C)CCCS1
InChIInChI=1S/C13H24N2S/c1-12(2,10-14)6-4-8-15-11-13(3)7-5-9-16-13/h15H,4-9,11H2,1-3H3
InChIKeyYJWOXDCXLTXXAU-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.19
Rot. Bonds6

About 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile

2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile (PubChem CID 80721565) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile
PubChem CID80721565
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile
SMILESCC(C)(C#N)CCCNCC1(C)CCCS1
InChIInChI=1S/C13H24N2S/c1-12(2,10-14)6-4-8-15-11-13(3)7-5-9-16-13/h15H,4-9,11H2,1-3H3
InChIKeyYJWOXDCXLTXXAU-UHFFFAOYSA-N
XLogP3.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile (CID 80721565) is 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile is CC(C)(C#N)CCCNCC1(C)CCCS1.
What is the InChIKey of 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile?
The InChIKey is YJWOXDCXLTXXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-12(2,10-14)6-4-8-15-11-13(3)7-5-9-16-13/h15H,4-9,11H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile?
2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile has a molecular weight of 240.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(2-methylthiolan-2-yl)methylamino]pentanenitrile is sourced from PubChem (CID 80721565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).