3-(3-ethylsulfanylpropylamino)pentanenitrile

C10H20N2S — CID 104695393

IUPAC3-(3-ethylsulfanylpropylamino)pentanenitrile
SMILESCCSCCCNC(CC)CC#N
InChIInChI=1S/C10H20N2S/c1-3-10(6-7-11)12-8-5-9-13-4-2/h10,12H,3-6,8-9H2,1-2H3
InChIKeyCJZZPXLLFPKQAD-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.41
Rot. Bonds8

About 3-(3-ethylsulfanylpropylamino)pentanenitrile

3-(3-ethylsulfanylpropylamino)pentanenitrile (PubChem CID 104695393) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 3-(3-ethylsulfanylpropylamino)pentanenitrile.

Molecular Properties

Compound Name3-(3-ethylsulfanylpropylamino)pentanenitrile
PubChem CID104695393
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name3-(3-ethylsulfanylpropylamino)pentanenitrile
SMILESCCSCCCNC(CC)CC#N
InChIInChI=1S/C10H20N2S/c1-3-10(6-7-11)12-8-5-9-13-4-2/h10,12H,3-6,8-9H2,1-2H3
InChIKeyCJZZPXLLFPKQAD-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylpropylamino)pentanenitrile?
The IUPAC name of 3-(3-ethylsulfanylpropylamino)pentanenitrile (CID 104695393) is 3-(3-ethylsulfanylpropylamino)pentanenitrile.
What is the SMILES notation for 3-(3-ethylsulfanylpropylamino)pentanenitrile?
The canonical SMILES for 3-(3-ethylsulfanylpropylamino)pentanenitrile is CCSCCCNC(CC)CC#N.
What is the InChIKey of 3-(3-ethylsulfanylpropylamino)pentanenitrile?
The InChIKey is CJZZPXLLFPKQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-3-10(6-7-11)12-8-5-9-13-4-2/h10,12H,3-6,8-9H2,1-2H3.
What are the key properties of 3-(3-ethylsulfanylpropylamino)pentanenitrile?
3-(3-ethylsulfanylpropylamino)pentanenitrile has a molecular weight of 200.35 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylpropylamino)pentanenitrile is sourced from PubChem (CID 104695393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).