3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane

C12H20FNS — CID 115037468

IUPAC3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane
SMILESFC1CC2CCC(N2)C1C1CCCSC1
InChIInChI=1S/C12H20FNS/c13-10-6-9-3-4-11(14-9)12(10)8-2-1-5-15-7-8/h8-12,14H,1-7H2
InChIKeyONWRERUYSYVAGB-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.61
Rot. Bonds1

About 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane

3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 115037468) has the molecular formula C12H20FNS and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane
PubChem CID115037468
Molecular FormulaC12H20FNS
Molecular Weight229.36 g/mol
Exact Mass229.13
IUPAC Name3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane
SMILESFC1CC2CCC(N2)C1C1CCCSC1
InChIInChI=1S/C12H20FNS/c13-10-6-9-3-4-11(14-9)12(10)8-2-1-5-15-7-8/h8-12,14H,1-7H2
InChIKeyONWRERUYSYVAGB-UHFFFAOYSA-N
XLogP2.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Fluoro-3-(thian-4-yl)piperidine
CID 83819655
3-Fluoro-4-(thian-3-yl)pyrrolidine
CID 115017934
3-Fluoro-4-(thian-3-yl)piperidine
CID 115023175
3-Fluoro-3-methyl-4-(thian-3-yl)pyrrolidine
CID 115023176
4-Fluoro-3-(thian-3-yl)piperidine
CID 115023178
4-Fluoro-3-(thian-4-yl)piperidine
CID 115023179
3-Fluoro-3-methyl-4-(thian-3-yl)piperidine
CID 115030333
4-Fluoro-4-methyl-3-(thian-3-yl)piperidine
CID 115030335
3-Fluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane
CID 115037469
3,3-Difluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane
CID 115046106
3,3-Difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane
CID 115046107
3-(3-Fluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
CID 115048854

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane (CID 115037468) is 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane is FC1CC2CCC(N2)C1C1CCCSC1.
What is the InChIKey of 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is ONWRERUYSYVAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNS/c13-10-6-9-3-4-11(14-9)12(10)8-2-1-5-15-7-8/h8-12,14H,1-7H2.
What are the key properties of 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane?
3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 229.36 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 115037468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).