3-ethyl-1-sulfanylpyrrolidine

C6H13NS — CID 89045165

IUPAC3-ethyl-1-sulfanylpyrrolidine
SMILESCCC1CCN(S)C1
InChIInChI=1S/C6H13NS/c1-2-6-3-4-7(8)5-6/h6,8H,2-5H2,1H3
InChIKeyKAHFFBRABUJAFN-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.56
Rot. Bonds1

About 3-ethyl-1-sulfanylpyrrolidine

3-ethyl-1-sulfanylpyrrolidine (PubChem CID 89045165) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 3-ethyl-1-sulfanylpyrrolidine.

Molecular Properties

Compound Name3-ethyl-1-sulfanylpyrrolidine
PubChem CID89045165
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name3-ethyl-1-sulfanylpyrrolidine
SMILESCCC1CCN(S)C1
InChIInChI=1S/C6H13NS/c1-2-6-3-4-7(8)5-6/h6,8H,2-5H2,1H3
InChIKeyKAHFFBRABUJAFN-UHFFFAOYSA-N
XLogP1.56
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-sulfanylpyrrolidine?
The IUPAC name of 3-ethyl-1-sulfanylpyrrolidine (CID 89045165) is 3-ethyl-1-sulfanylpyrrolidine.
What is the SMILES notation for 3-ethyl-1-sulfanylpyrrolidine?
The canonical SMILES for 3-ethyl-1-sulfanylpyrrolidine is CCC1CCN(S)C1.
What is the InChIKey of 3-ethyl-1-sulfanylpyrrolidine?
The InChIKey is KAHFFBRABUJAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-2-6-3-4-7(8)5-6/h6,8H,2-5H2,1H3.
What are the key properties of 3-ethyl-1-sulfanylpyrrolidine?
3-ethyl-1-sulfanylpyrrolidine has a molecular weight of 131.24 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-sulfanylpyrrolidine is sourced from PubChem (CID 89045165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).