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

C8H14N2S — CID 62353461

IUPAC4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C#N)CCSC
InChIInChI=1S/C8H14N2S/c1-3-5-10-8(7-9)4-6-11-2/h3,8,10H,1,4-6H2,2H3
InChIKeyQTJPQPGNODIXJK-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.41
Rot. Bonds6

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

4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile (PubChem CID 62353461) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile
PubChem CID62353461
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C#N)CCSC
InChIInChI=1S/C8H14N2S/c1-3-5-10-8(7-9)4-6-11-2/h3,8,10H,1,4-6H2,2H3
InChIKeyQTJPQPGNODIXJK-UHFFFAOYSA-N
XLogP1.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethyl-2,3,4,5-tetrahydro-1,4-thiazepine
CID 68318451
5-Methylsulfanyl-2-(prop-2-enylamino)pentanenitrile
CID 103089229
2-(2-Prop-2-enylsulfanylethylamino)butanenitrile
CID 104985981
3-(2-Prop-2-enylsulfanylethylamino)propanenitrile
CID 106427867
3-(2-Prop-2-enylsulfanylethylamino)pentanenitrile
CID 106428034
2-(2-Prop-2-enylsulfanylethylamino)propanenitrile
CID 106428124
N-[(E)-but-2-enyl]-4-methylsulfanylbutan-2-amine
CID 107899255
N-[(E)-but-2-enyl]-1-methylsulfanylbutan-2-amine
CID 107899279
4-methylsulfanyl-N-prop-2-enylbutan-2-amine
CID 116126989
1-methylsulfanyl-N-prop-2-enylbutan-2-amine
CID 116257690
4-ethylsulfanyl-N-prop-2-enylbutan-2-amine
CID 116411374
4-Ethylsulfanyl-2-(prop-2-enylamino)butanenitrile
CID 116504311

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile?
The IUPAC name of 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile (CID 62353461) is 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile.
What is the SMILES notation for 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile?
The canonical SMILES for 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile is C=CCNC(C#N)CCSC.
What is the InChIKey of 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile?
The InChIKey is QTJPQPGNODIXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-3-5-10-8(7-9)4-6-11-2/h3,8,10H,1,4-6H2,2H3.
What are the key properties of 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile?
4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile has a molecular weight of 170.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(prop-2-enylamino)butanenitrile is sourced from PubChem (CID 62353461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).