3-(azetidin-1-ylsulfanyl)pyridine;ethane

C12H22N2S — CID 171795353

IUPAC3-(azetidin-1-ylsulfanyl)pyridine;ethane
SMILESCC.CC.c1cncc(SN2CCC2)c1
InChIInChI=1S/C8H10N2S.2C2H6/c1-3-8(7-9-4-1)11-10-5-2-6-10;2*1-2/h1,3-4,7H,2,5-6H2;2*1-2H3
InChIKeySFHKASMJGWTVME-UHFFFAOYSA-N
MW226.39 g/mol
LogP3.85
Rot. Bonds2

About 3-(azetidin-1-ylsulfanyl)pyridine;ethane

3-(azetidin-1-ylsulfanyl)pyridine;ethane (PubChem CID 171795353) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-(azetidin-1-ylsulfanyl)pyridine;ethane.

Molecular Properties

Compound Name3-(azetidin-1-ylsulfanyl)pyridine;ethane
PubChem CID171795353
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-(azetidin-1-ylsulfanyl)pyridine;ethane
SMILESCC.CC.c1cncc(SN2CCC2)c1
InChIInChI=1S/C8H10N2S.2C2H6/c1-3-8(7-9-4-1)11-10-5-2-6-10;2*1-2/h1,3-4,7H,2,5-6H2;2*1-2H3
InChIKeySFHKASMJGWTVME-UHFFFAOYSA-N
XLogP3.85
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-ylsulfanyl)pyridine;ethane?
The IUPAC name of 3-(azetidin-1-ylsulfanyl)pyridine;ethane (CID 171795353) is 3-(azetidin-1-ylsulfanyl)pyridine;ethane.
What is the SMILES notation for 3-(azetidin-1-ylsulfanyl)pyridine;ethane?
The canonical SMILES for 3-(azetidin-1-ylsulfanyl)pyridine;ethane is CC.CC.c1cncc(SN2CCC2)c1.
What is the InChIKey of 3-(azetidin-1-ylsulfanyl)pyridine;ethane?
The InChIKey is SFHKASMJGWTVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S.2C2H6/c1-3-8(7-9-4-1)11-10-5-2-6-10;2*1-2/h1,3-4,7H,2,5-6H2;2*1-2H3.
What are the key properties of 3-(azetidin-1-ylsulfanyl)pyridine;ethane?
3-(azetidin-1-ylsulfanyl)pyridine;ethane has a molecular weight of 226.39 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ylsulfanyl)pyridine;ethane is sourced from PubChem (CID 171795353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).