ethane;3-ethylsulfanylpropanenitrile

C7H15NS — CID 142187539

IUPACethane;3-ethylsulfanylpropanenitrile
SMILESCC.CCSCCC#N
InChIInChI=1S/C5H9NS.C2H6/c1-2-7-5-3-4-6;1-2/h2-3,5H2,1H3;1-2H3
InChIKeyBGGFCDJXSDHADR-UHFFFAOYSA-N
MW145.27 g/mol
LogP2.68
Rot. Bonds3

About ethane;3-ethylsulfanylpropanenitrile

ethane;3-ethylsulfanylpropanenitrile (PubChem CID 142187539) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is ethane;3-ethylsulfanylpropanenitrile.

Molecular Properties

Compound Nameethane;3-ethylsulfanylpropanenitrile
PubChem CID142187539
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Nameethane;3-ethylsulfanylpropanenitrile
SMILESCC.CCSCCC#N
InChIInChI=1S/C5H9NS.C2H6/c1-2-7-5-3-4-6;1-2/h2-3,5H2,1H3;1-2H3
InChIKeyBGGFCDJXSDHADR-UHFFFAOYSA-N
XLogP2.68
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile
CID 115647789
3-(methoxymethylsulfanyl)propanenitrile
CID 82531419
1-ethylsulfanylhex-3-yne
CID 134972405
butanenitrile;ethane
CID 91457061
3-(2-cyanoethylsulfanyl)propanenitrile;thiourea
CID 161135172
1-ethylsulfanyl-2-[2-[2-(2-ethylsulfanylethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethane
CID 121008102
3-[cyclopropyl(3-ethylsulfanylpropyl)amino]propanenitrile
CID 115666797
3-ethylphosphanylsulfanylpropanenitrile
CID 167244940
2-ethylsulfanylethyl cyanate
CID 23331214
2-cyanoethylsulfanyl(methyl)mercury
CID 165357921
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
3-(2-cyanoethylsulfanyl)propanoic acid
CID 20525116

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethylsulfanylpropanenitrile?
The IUPAC name of ethane;3-ethylsulfanylpropanenitrile (CID 142187539) is ethane;3-ethylsulfanylpropanenitrile.
What is the SMILES notation for ethane;3-ethylsulfanylpropanenitrile?
The canonical SMILES for ethane;3-ethylsulfanylpropanenitrile is CC.CCSCCC#N.
What is the InChIKey of ethane;3-ethylsulfanylpropanenitrile?
The InChIKey is BGGFCDJXSDHADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS.C2H6/c1-2-7-5-3-4-6;1-2/h2-3,5H2,1H3;1-2H3.
What are the key properties of ethane;3-ethylsulfanylpropanenitrile?
ethane;3-ethylsulfanylpropanenitrile has a molecular weight of 145.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethylsulfanylpropanenitrile is sourced from PubChem (CID 142187539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).