2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile

C9H16N2S — CID 106427591

IUPAC2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
SMILESC=CCSCCNCC(C)C#N
InChIInChI=1S/C9H16N2S/c1-3-5-12-6-4-11-8-9(2)7-10/h3,9,11H,1,4-6,8H2,2H3
InChIKeyYGGOPRGFQBTNGW-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.65
Rot. Bonds7

About 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile

2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile (PubChem CID 106427591) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile.

Molecular Properties

Compound Name2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
PubChem CID106427591
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
SMILESC=CCSCCNCC(C)C#N
InChIInChI=1S/C9H16N2S/c1-3-5-12-6-4-11-8-9(2)7-10/h3,9,11H,1,4-6,8H2,2H3
InChIKeyYGGOPRGFQBTNGW-UHFFFAOYSA-N
XLogP1.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-Trifluoro-2-[(2-prop-2-enylsulfanylethylamino)methyl]propanenitrile
CID 106427991
3-buta-1,3-dien-2-ylsulfanyl-N,2-dimethylpropan-1-amine
CID 155002060
2-(2-methylpropylsulfanyl)-N-prop-2-enylpropan-1-amine
CID 62577354
N-[2-(2-methylpropylsulfanyl)ethyl]prop-2-en-1-amine
CID 62578848
2-methyl-3-methylsulfanyl-N-prop-2-enylpropan-1-amine
CID 63965833
3-methyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
CID 103578602
2-methyl-N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 103880542
2-methyl-N-(2-prop-2-enylsulfanylethyl)butan-1-amine
CID 103897032
3-methyl-N-(2-prop-2-enylsulfanylethyl)butan-2-amine
CID 103901422
2-(2-Prop-2-enylsulfanylethylamino)butanenitrile
CID 104985981
N-(2-prop-2-enylsulfanylethyl)propan-1-amine
CID 106425331
2-propan-2-yl-N'-(2-prop-2-enylsulfanylethyl)propane-1,3-diamine
CID 106425804

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The IUPAC name of 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile (CID 106427591) is 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile.
What is the SMILES notation for 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The canonical SMILES for 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile is C=CCSCCNCC(C)C#N.
What is the InChIKey of 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
The InChIKey is YGGOPRGFQBTNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-5-12-6-4-11-8-9(2)7-10/h3,9,11H,1,4-6,8H2,2H3.
What are the key properties of 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile?
2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile is sourced from PubChem (CID 106427591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).