3-(2-prop-2-enylsulfanylethylamino)pentanenitrile

C10H18N2S — CID 106428034

IUPAC3-(2-prop-2-enylsulfanylethylamino)pentanenitrile
SMILESC=CCSCCNC(CC)CC#N
InChIInChI=1S/C10H18N2S/c1-3-8-13-9-7-12-10(4-2)5-6-11/h3,10,12H,1,4-5,7-9H2,2H3
InChIKeyHGCRBOQYSHVPEL-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.19
Rot. Bonds8

About 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile

3-(2-prop-2-enylsulfanylethylamino)pentanenitrile (PubChem CID 106428034) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile.

Molecular Properties

Compound Name3-(2-prop-2-enylsulfanylethylamino)pentanenitrile
PubChem CID106428034
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(2-prop-2-enylsulfanylethylamino)pentanenitrile
SMILESC=CCSCCNC(CC)CC#N
InChIInChI=1S/C10H18N2S/c1-3-8-13-9-7-12-10(4-2)5-6-11/h3,10,12H,1,4-5,7-9H2,2H3
InChIKeyHGCRBOQYSHVPEL-UHFFFAOYSA-N
XLogP2.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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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Related Compounds

4-Methylsulfanyl-2-(prop-2-enylamino)butanenitrile
CID 62353461
3-(2-Methylsulfanylethylamino)pentanenitrile
CID 63965560
5-Methylsulfanyl-2-(prop-2-enylamino)pentanenitrile
CID 103089229
N-(2-prop-2-enylsulfanylethyl)butan-2-amine
CID 103901328
N-(2-prop-2-enylsulfanylethyl)pentan-2-amine
CID 103901332
N-(2-prop-2-enylsulfanylethyl)pentan-3-amine
CID 103901420
N-(2-prop-2-enylsulfanylethyl)hexan-3-amine
CID 103921814
N-(2-prop-2-enylsulfanylethyl)propan-2-amine
CID 103921816
3-(3-Ethylsulfanylpropylamino)pentanenitrile
CID 104695393
2-(2-Prop-2-enylsulfanylethylamino)butanenitrile
CID 104985981
5-(2-Prop-2-enylsulfanylethylamino)pentanenitrile
CID 106427449
2-Methyl-3-(2-prop-2-enylsulfanylethylamino)propanenitrile
CID 106427591

Frequently Asked Questions

What is the IUPAC name of 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The IUPAC name of 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile (CID 106428034) is 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile.
What is the SMILES notation for 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The canonical SMILES for 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile is C=CCSCCNC(CC)CC#N.
What is the InChIKey of 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
The InChIKey is HGCRBOQYSHVPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-3-8-13-9-7-12-10(4-2)5-6-11/h3,10,12H,1,4-5,7-9H2,2H3.
What are the key properties of 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile?
3-(2-prop-2-enylsulfanylethylamino)pentanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-prop-2-enylsulfanylethylamino)pentanenitrile is sourced from PubChem (CID 106428034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).