1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine

C8H16N2S — CID 130813452

IUPAC1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine
SMILES[H]/N=C(\C)N1CCC(SCC)C1
InChIInChI=1S/C8H16N2S/c1-3-11-8-4-5-10(6-8)7(2)9/h8-9H,3-6H2,1-2H3/b9-7+
InChIKeyNPGXCLVBZANJCL-VQHVLOKHSA-N
MW172.30 g/mol
LogP1.81
Rot. Bonds2

About 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine

1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine (PubChem CID 130813452) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine.

Molecular Properties

Compound Name1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine
PubChem CID130813452
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine
SMILES[H]/N=C(\C)N1CCC(SCC)C1
InChIInChI=1S/C8H16N2S/c1-3-11-8-4-5-10(6-8)7(2)9/h8-9H,3-6H2,1-2H3/b9-7+
InChIKeyNPGXCLVBZANJCL-VQHVLOKHSA-N
XLogP1.81
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine?
The IUPAC name of 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine (CID 130813452) is 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine.
What is the SMILES notation for 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine?
The canonical SMILES for 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine is [H]/N=C(\C)N1CCC(SCC)C1.
What is the InChIKey of 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine?
The InChIKey is NPGXCLVBZANJCL-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H16N2S/c1-3-11-8-4-5-10(6-8)7(2)9/h8-9H,3-6H2,1-2H3/b9-7+.
What are the key properties of 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine?
1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine has a molecular weight of 172.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylpyrrolidin-1-yl)ethanimine is sourced from PubChem (CID 130813452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).