2-(2-aminobutylsulfanyl)propanenitrile

C7H14N2S — CID 66231273

IUPAC2-(2-aminobutylsulfanyl)propanenitrile
SMILESCCC(N)CSC(C)C#N
InChIInChI=1S/C7H14N2S/c1-3-7(9)5-10-6(2)4-8/h6-7H,3,5,9H2,1-2H3
InChIKeyVQRVBZKMCLTISE-UHFFFAOYSA-N
MW158.27 g/mol
LogP1.37
Rot. Bonds4

About 2-(2-aminobutylsulfanyl)propanenitrile

2-(2-aminobutylsulfanyl)propanenitrile (PubChem CID 66231273) has the molecular formula C7H14N2S and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-(2-aminobutylsulfanyl)propanenitrile
PubChem CID66231273
Molecular FormulaC7H14N2S
Molecular Weight158.27 g/mol
Exact Mass158.09
IUPAC Name2-(2-aminobutylsulfanyl)propanenitrile
SMILESCCC(N)CSC(C)C#N
InChIInChI=1S/C7H14N2S/c1-3-7(9)5-10-6(2)4-8/h6-7H,3,5,9H2,1-2H3
InChIKeyVQRVBZKMCLTISE-UHFFFAOYSA-N
XLogP1.37
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile
CID 79445142
4-methyl-1-propan-2-ylsulfanylhexan-2-amine
CID 65131873
(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
CID 107773329
pentan-3-amine;hydroiodide
CID 173436389
1-hexylsulfanylbutan-2-amine
CID 66228933
(2R)-2-aminobutanenitrile;sulfuric acid
CID 87509392
1-prop-2-enylsulfanylbutan-2-amine
CID 66228457
(2S)-2-aminopropanenitrile;hydrochloride
CID 71757440
(5R)-heptane-3,5-diamine
CID 118180613
(3R)-3-ethylsulfanyl-2-methylbutanenitrile
CID 89363433
sodium 2-methylbutanenitrile
CID 23346888
1-propan-2-ylsulfanyldodecan-2-amine
CID 65131587

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanyl)propanenitrile?
The IUPAC name of 2-(2-aminobutylsulfanyl)propanenitrile (CID 66231273) is 2-(2-aminobutylsulfanyl)propanenitrile.
What is the SMILES notation for 2-(2-aminobutylsulfanyl)propanenitrile?
The canonical SMILES for 2-(2-aminobutylsulfanyl)propanenitrile is CCC(N)CSC(C)C#N.
What is the InChIKey of 2-(2-aminobutylsulfanyl)propanenitrile?
The InChIKey is VQRVBZKMCLTISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2S/c1-3-7(9)5-10-6(2)4-8/h6-7H,3,5,9H2,1-2H3.
What are the key properties of 2-(2-aminobutylsulfanyl)propanenitrile?
2-(2-aminobutylsulfanyl)propanenitrile has a molecular weight of 158.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanyl)propanenitrile is sourced from PubChem (CID 66231273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).