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

C11H22N2S — CID 115757670

IUPAC4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile
SMILESCSC(C)CNCC(C)(C)CCC#N
InChIInChI=1S/C11H22N2S/c1-10(14-4)8-13-9-11(2,3)6-5-7-12/h10,13H,5-6,8-9H2,1-4H3
InChIKeyGDDJAPRLDYZSHB-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.66
Rot. Bonds7

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

4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile (PubChem CID 115757670) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile
PubChem CID115757670
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile
SMILESCSC(C)CNCC(C)(C)CCC#N
InChIInChI=1S/C11H22N2S/c1-10(14-4)8-13-9-11(2,3)6-5-7-12/h10,13H,5-6,8-9H2,1-4H3
InChIKeyGDDJAPRLDYZSHB-UHFFFAOYSA-N
XLogP2.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile (CID 115757670) is 4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile is CSC(C)CNCC(C)(C)CCC#N.
What is the InChIKey of 4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile?
The InChIKey is GDDJAPRLDYZSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-10(14-4)8-13-9-11(2,3)6-5-7-12/h10,13H,5-6,8-9H2,1-4H3.
What are the key properties of 4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile?
4,4-dimethyl-5-(2-methylsulfanylpropylamino)pentanenitrile has a molecular weight of 214.38 g/mol, XLogP of 2.66, 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-methylsulfanylpropylamino)pentanenitrile is sourced from PubChem (CID 115757670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).