5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile

C9H16N2S — CID 103089229

IUPAC5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile
SMILESC=CCNC(C#N)CCCSC
InChIInChI=1S/C9H16N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h3,9,11H,1,4-7H2,2H3
InChIKeyODIIPUDJWYSPMF-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.80
Rot. Bonds7

About 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile

5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile (PubChem CID 103089229) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile.

Molecular Properties

Compound Name5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile
PubChem CID103089229
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile
SMILESC=CCNC(C#N)CCCSC
InChIInChI=1S/C9H16N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h3,9,11H,1,4-7H2,2H3
InChIKeyODIIPUDJWYSPMF-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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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile?
The IUPAC name of 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile (CID 103089229) is 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile.
What is the SMILES notation for 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile?
The canonical SMILES for 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile is C=CCNC(C#N)CCCSC.
What is the InChIKey of 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile?
The InChIKey is ODIIPUDJWYSPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-6-11-9(8-10)5-4-7-12-2/h3,9,11H,1,4-7H2,2H3.
What are the key properties of 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile?
5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile 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 5-methylsulfanyl-2-(prop-2-enylamino)pentanenitrile is sourced from PubChem (CID 103089229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).