4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile

C11H22N2S — CID 63053353

IUPAC4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile
SMILESCCC(C)SCCC(C#N)NC(C)C
InChIInChI=1S/C11H22N2S/c1-5-10(4)14-7-6-11(8-12)13-9(2)3/h9-11,13H,5-7H2,1-4H3
InChIKeyWLFPRTPRIJRAAF-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.80
Rot. Bonds7

About 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile

4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 63053353) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile
PubChem CID63053353
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile
SMILESCCC(C)SCCC(C#N)NC(C)C
InChIInChI=1S/C11H22N2S/c1-5-10(4)14-7-6-11(8-12)13-9(2)3/h9-11,13H,5-7H2,1-4H3
InChIKeyWLFPRTPRIJRAAF-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile (CID 63053353) is 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile is CCC(C)SCCC(C#N)NC(C)C.
What is the InChIKey of 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is WLFPRTPRIJRAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-5-10(4)14-7-6-11(8-12)13-9(2)3/h9-11,13H,5-7H2,1-4H3.
What are the key properties of 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile?
4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 214.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylsulfanyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63053353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).