2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine

C12H23NOS — CID 62990689

IUPAC2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine
SMILESC1CNC(CCCSC2CCOCC2)C1
InChIInChI=1S/C12H23NOS/c1-3-11(13-7-1)4-2-10-15-12-5-8-14-9-6-12/h11-13H,1-10H2
InChIKeyOVXYQCOJIRLMQU-UHFFFAOYSA-N
MW229.39 g/mol
LogP2.43
Rot. Bonds5

About 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine

2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine (PubChem CID 62990689) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine.

Molecular Properties

Compound Name2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine
PubChem CID62990689
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC Name2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine
SMILESC1CNC(CCCSC2CCOCC2)C1
InChIInChI=1S/C12H23NOS/c1-3-11(13-7-1)4-2-10-15-12-5-8-14-9-6-12/h11-13H,1-10H2
InChIKeyOVXYQCOJIRLMQU-UHFFFAOYSA-N
XLogP2.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 52.43
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 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine?
The IUPAC name of 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine (CID 62990689) is 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine.
What is the SMILES notation for 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine?
The canonical SMILES for 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine is C1CNC(CCCSC2CCOCC2)C1.
What is the InChIKey of 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine?
The InChIKey is OVXYQCOJIRLMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-3-11(13-7-1)4-2-10-15-12-5-8-14-9-6-12/h11-13H,1-10H2.
What are the key properties of 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine?
2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine has a molecular weight of 229.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-ylsulfanyl)propyl]pyrrolidine is sourced from PubChem (CID 62990689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).