3-ethylsulfanylpyrrolidine-1-carbonitrile

C7H12N2S — CID 130757518

IUPAC3-ethylsulfanylpyrrolidine-1-carbonitrile
SMILESCCSC1CCN(C#N)C1
InChIInChI=1S/C7H12N2S/c1-2-10-7-3-4-9(5-7)6-8/h7H,2-5H2,1H3
InChIKeyRWIGDCUBTFJEID-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.29
Rot. Bonds2

About 3-ethylsulfanylpyrrolidine-1-carbonitrile

3-ethylsulfanylpyrrolidine-1-carbonitrile (PubChem CID 130757518) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3-ethylsulfanylpyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-ethylsulfanylpyrrolidine-1-carbonitrile
PubChem CID130757518
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3-ethylsulfanylpyrrolidine-1-carbonitrile
SMILESCCSC1CCN(C#N)C1
InChIInChI=1S/C7H12N2S/c1-2-10-7-3-4-9(5-7)6-8/h7H,2-5H2,1H3
InChIKeyRWIGDCUBTFJEID-UHFFFAOYSA-N
XLogP1.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-3-propylsulfanylpyrrolidine
CID 18722954
3-Butylsulfanyl-1-methylpyrrolidine
CID 18723137
3-Ethylsulfanyl-1-methylpyrrolidine
CID 18723147
2-Ethyl-3-methyl-1,3-thiazolidine
CID 18957036
1-(2-Methylsulfanylethyl)pyrrolidine
CID 21653149
3-Methylsulfanyl-1-(tritiomethyl)pyrrolidine
CID 59079462
3,4-Dideuterio-3-methylsulfanyl-1-(tritiomethyl)pyrrolidine
CID 59079463
1-Methyl-3-methylsulfanylpyrrolidine;hydroiodide
CID 67901455
1-Methyl-3-methylsulfanylpyrrolidine
CID 67901456
3-Ethylsulfanyl-1-methylpyrrolidine;hydroiodide
CID 67901879
2,3-Diethyl-1,3-thiazolidine
CID 89054690
4-Pyrrolidin-1-ylbutyl thiocyanate
CID 89174726

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylpyrrolidine-1-carbonitrile?
The IUPAC name of 3-ethylsulfanylpyrrolidine-1-carbonitrile (CID 130757518) is 3-ethylsulfanylpyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-ethylsulfanylpyrrolidine-1-carbonitrile?
The canonical SMILES for 3-ethylsulfanylpyrrolidine-1-carbonitrile is CCSC1CCN(C#N)C1.
What is the InChIKey of 3-ethylsulfanylpyrrolidine-1-carbonitrile?
The InChIKey is RWIGDCUBTFJEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-2-10-7-3-4-9(5-7)6-8/h7H,2-5H2,1H3.
What are the key properties of 3-ethylsulfanylpyrrolidine-1-carbonitrile?
3-ethylsulfanylpyrrolidine-1-carbonitrile has a molecular weight of 156.25 g/mol, XLogP of 1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylpyrrolidine-1-carbonitrile is sourced from PubChem (CID 130757518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).