3-(1-methylsulfanylazetidin-3-yl)pyridine

C9H12N2S — CID 166936093

IUPAC3-(1-methylsulfanylazetidin-3-yl)pyridine
SMILESCSN1CC(c2cccnc2)C1
InChIInChI=1S/C9H12N2S/c1-12-11-6-9(7-11)8-3-2-4-10-5-8/h2-5,9H,6-7H2,1H3
InChIKeyWTAVXYGNCCGEKS-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.76
Rot. Bonds2

About 3-(1-methylsulfanylazetidin-3-yl)pyridine

3-(1-methylsulfanylazetidin-3-yl)pyridine (PubChem CID 166936093) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 3-(1-methylsulfanylazetidin-3-yl)pyridine.

Molecular Properties

Compound Name3-(1-methylsulfanylazetidin-3-yl)pyridine
PubChem CID166936093
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name3-(1-methylsulfanylazetidin-3-yl)pyridine
SMILESCSN1CC(c2cccnc2)C1
InChIInChI=1S/C9H12N2S/c1-12-11-6-9(7-11)8-3-2-4-10-5-8/h2-5,9H,6-7H2,1H3
InChIKeyWTAVXYGNCCGEKS-UHFFFAOYSA-N
XLogP1.76
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.76
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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Related Compounds

3-(1-propan-2-ylazetidin-3-yl)pyridine
CID 58547303
3-(1-methylpiperidin-3-yl)pyridine
CID 118883076
3-[3-(3,5-dipyridin-3-ylcyclohexyl)-5-pyridin-3-ylcyclohexyl]pyridine
CID 58652188
1-(4-pyridin-3-ylpiperidin-1-yl)ethanone
CID 129301457
3-pyridin-3-ylcyclopentan-1-one
CID 59265971
3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
2-(3-pyridin-3-ylazetidin-1-yl)pyrimidin-4-amine
CID 56887887
3-[(1R,2R)-2-methylcyclopropyl]pyridine
CID 59474162
3-piperidin-4-ylpyridine;dihydrochloride
CID 21192973
(3,5-dichloro-4-methylphenyl)-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 72913685
(2R,4R,6R)-1,6-dimethyl-4-pyridin-3-ylpiperidin-2-ol
CID 125449895
3-[(2S)-aziridin-2-yl]pyridine
CID 55263397

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfanylazetidin-3-yl)pyridine?
The IUPAC name of 3-(1-methylsulfanylazetidin-3-yl)pyridine (CID 166936093) is 3-(1-methylsulfanylazetidin-3-yl)pyridine.
What is the SMILES notation for 3-(1-methylsulfanylazetidin-3-yl)pyridine?
The canonical SMILES for 3-(1-methylsulfanylazetidin-3-yl)pyridine is CSN1CC(c2cccnc2)C1.
What is the InChIKey of 3-(1-methylsulfanylazetidin-3-yl)pyridine?
The InChIKey is WTAVXYGNCCGEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-12-11-6-9(7-11)8-3-2-4-10-5-8/h2-5,9H,6-7H2,1H3.
What are the key properties of 3-(1-methylsulfanylazetidin-3-yl)pyridine?
3-(1-methylsulfanylazetidin-3-yl)pyridine has a molecular weight of 180.28 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfanylazetidin-3-yl)pyridine is sourced from PubChem (CID 166936093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).