3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane

C12H19F2NS — CID 115046107

IUPAC3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane
SMILESFC1(F)CC2CCC(N2)C1C1CCSCC1
InChIInChI=1S/C12H19F2NS/c13-12(14)7-9-1-2-10(15-9)11(12)8-3-5-16-6-4-8/h8-11,15H,1-7H2
InChIKeyRPVSQVUUUDHBPP-UHFFFAOYSA-N
MW247.35 g/mol
LogP2.91
Rot. Bonds1

About 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane

3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 115046107) has the molecular formula C12H19F2NS and a molecular weight of 247.35 g/mol. Its IUPAC name is 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane
PubChem CID115046107
Molecular FormulaC12H19F2NS
Molecular Weight247.35 g/mol
Exact Mass247.12
IUPAC Name3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane
SMILESFC1(F)CC2CCC(N2)C1C1CCSCC1
InChIInChI=1S/C12H19F2NS/c13-12(14)7-9-1-2-10(15-9)11(12)8-3-5-16-6-4-8/h8-11,15H,1-7H2
InChIKeyRPVSQVUUUDHBPP-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Difluoro-4-(thian-3-yl)piperidine
CID 115032893
4,4-Difluoro-3-(thian-3-yl)piperidine
CID 115032894
4,4-Difluoro-3-(thian-4-yl)piperidine
CID 115032895
3-Fluoro-2-(thian-3-yl)-8-azabicyclo[3.2.1]octane
CID 115037468
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-Fluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
CID 115048854
4-(3-Fluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
CID 115048855
3-(3,3-Difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
CID 115051469
4-(3,3-Difluoro-8-azabicyclo[3.2.1]octan-2-yl)thiane 1,1-dioxide
CID 115051470
N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-4-amine
CID 54899187
N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]thian-3-amine
CID 62871817

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane (CID 115046107) is 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane is FC1(F)CC2CCC(N2)C1C1CCSCC1.
What is the InChIKey of 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is RPVSQVUUUDHBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NS/c13-12(14)7-9-1-2-10(15-9)11(12)8-3-5-16-6-4-8/h8-11,15H,1-7H2.
What are the key properties of 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane?
3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 247.35 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(thian-4-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 115046107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).