5-(2-prop-2-enylsulfanylethylamino)pentanenitrile

C10H18N2S — CID 106427449

IUPAC5-(2-prop-2-enylsulfanylethylamino)pentanenitrile
SMILESC=CCSCCNCCCCC#N
InChIInChI=1S/C10H18N2S/c1-2-9-13-10-8-12-7-5-3-4-6-11/h2,12H,1,3-5,7-10H2
InChIKeyFQANHHAVHVPJTM-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.19
Rot. Bonds9

About 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile

5-(2-prop-2-enylsulfanylethylamino)pentanenitrile (PubChem CID 106427449) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2-prop-2-enylsulfanylethylamino)pentanenitrile
PubChem CID106427449
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name5-(2-prop-2-enylsulfanylethylamino)pentanenitrile
SMILESC=CCSCCNCCCCC#N
InChIInChI=1S/C10H18N2S/c1-2-9-13-10-8-12-7-5-3-4-6-11/h2,12H,1,3-5,7-10H2
InChIKeyFQANHHAVHVPJTM-UHFFFAOYSA-N
XLogP2.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.19
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-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The IUPAC name of 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile (CID 106427449) is 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile.
What is the SMILES notation for 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The canonical SMILES for 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile is C=CCSCCNCCCCC#N.
What is the InChIKey of 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The InChIKey is FQANHHAVHVPJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-2-9-13-10-8-12-7-5-3-4-6-11/h2,12H,1,3-5,7-10H2.
What are the key properties of 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
5-(2-prop-2-enylsulfanylethylamino)pentanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-prop-2-enylsulfanylethylamino)pentanenitrile is sourced from PubChem (CID 106427449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).