4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile

C10H20N2S — CID 115651409

IUPAC4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile
SMILESCSCCNCC(C)(C)CCC#N
InChIInChI=1S/C10H20N2S/c1-10(2,5-4-6-11)9-12-7-8-13-3/h12H,4-5,7-9H2,1-3H3
InChIKeyOUTSYAODXRQVLG-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.27
Rot. Bonds7

About 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile

4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile (PubChem CID 115651409) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile
PubChem CID115651409
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile
SMILESCSCCNCC(C)(C)CCC#N
InChIInChI=1S/C10H20N2S/c1-10(2,5-4-6-11)9-12-7-8-13-3/h12H,4-5,7-9H2,1-3H3
InChIKeyOUTSYAODXRQVLG-UHFFFAOYSA-N
XLogP2.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile (CID 115651409) is 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile is CSCCNCC(C)(C)CCC#N.
What is the InChIKey of 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile?
The InChIKey is OUTSYAODXRQVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-10(2,5-4-6-11)9-12-7-8-13-3/h12H,4-5,7-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile?
4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile has a molecular weight of 200.35 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(2-methylsulfanylethylamino)pentanenitrile is sourced from PubChem (CID 115651409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).