2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile

C11H18N2S — CID 106428735

IUPAC2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile
SMILESC#CCSCCNCCC(C)(C)C#N
InChIInChI=1S/C11H18N2S/c1-4-8-14-9-7-13-6-5-11(2,3)10-12/h1,13H,5-9H2,2-3H3
InChIKeyRURQAUFQLYSQNX-UHFFFAOYSA-N
MW210.35 g/mol
LogP1.88
Rot. Bonds7

About 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile

2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile (PubChem CID 106428735) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile
PubChem CID106428735
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile
SMILESC#CCSCCNCCC(C)(C)C#N
InChIInChI=1S/C11H18N2S/c1-4-8-14-9-7-13-6-5-11(2,3)10-12/h1,13H,5-9H2,2-3H3
InChIKeyRURQAUFQLYSQNX-UHFFFAOYSA-N
XLogP1.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-6-(2-prop-2-ynylsulfanylethylamino)hexanenitrile
CID 106428439
2,2-dimethyl-4-(2-prop-2-enylsulfanylethylamino)butanenitrile
CID 106427918
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylbutanenitrile
CID 106310264
2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428755
2-methyl-2-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 115742156
4-(hexylamino)-2,2-dimethylbutanenitrile
CID 65253637
2-cyano-2-propyl-N-(2-prop-2-ynylsulfanylethyl)pentanamide
CID 114187651
2-(2-methylpropoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106428413
4-(6-hydroxyhexylamino)-2,2-dimethylbutanenitrile
CID 107851566
3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
2,2-dimethyl-4-(methylamino)butanenitrile
CID 65247172
4-[3-(diethylamino)propylamino]-2,2-dimethylbutanenitrile
CID 65248790

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile (CID 106428735) is 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile is C#CCSCCNCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile?
The InChIKey is RURQAUFQLYSQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-4-8-14-9-7-13-6-5-11(2,3)10-12/h1,13H,5-9H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile?
2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile has a molecular weight of 210.35 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-prop-2-ynylsulfanylethylamino)butanenitrile is sourced from PubChem (CID 106428735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).