4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile

C9H16N2S — CID 116504311

IUPAC4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C#N)CCSCC
InChIInChI=1S/C9H16N2S/c1-3-6-11-9(8-10)5-7-12-4-2/h3,9,11H,1,4-7H2,2H3
InChIKeyLODIGNGGHUFIFL-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.80
Rot. Bonds7

About 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile

4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile (PubChem CID 116504311) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile
PubChem CID116504311
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C#N)CCSCC
InChIInChI=1S/C9H16N2S/c1-3-6-11-9(8-10)5-7-12-4-2/h3,9,11H,1,4-7H2,2H3
InChIKeyLODIGNGGHUFIFL-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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

4-ethylsulfanyl-2-(2,2,2-trifluoroethylamino)butanenitrile
CID 116504307
4-ethylsulfanyl-2-(2-methoxyethylamino)butanenitrile
CID 116504313
3-cyano-N-ethyl-3-(prop-2-enylamino)propanamide
CID 66427820
N-prop-2-enylhex-1-yn-3-amine
CID 106229885
4-(3-methoxypropylsulfanyl)-2-(propylamino)butanenitrile
CID 63855966
N-prop-2-enylheptan-3-amine
CID 63946261
2-[(1-cyano-3-methylsulfanylpropyl)amino]-4-methylsulfanylbutanenitrile
CID 22908329
4-(4-fluorophenyl)sulfanyl-2-(propylamino)butanenitrile
CID 63055475
2-(ethylamino)-4-[ethyl(propan-2-yl)amino]butanenitrile
CID 63029263
2-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106428124
2-(ethylamino)-4-(oxetan-3-ylsulfanyl)butanenitrile
CID 79327003
4-cyclohexylsulfanyl-2-(ethylamino)butanenitrile
CID 63054263

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile?
The IUPAC name of 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile (CID 116504311) is 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile.
What is the SMILES notation for 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile?
The canonical SMILES for 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile is C=CCNC(C#N)CCSCC.
What is the InChIKey of 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile?
The InChIKey is LODIGNGGHUFIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-6-11-9(8-10)5-7-12-4-2/h3,9,11H,1,4-7H2,2H3.
What are the key properties of 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile?
4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(prop-2-enylamino)butanenitrile is sourced from PubChem (CID 116504311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).