6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine

C12H19F2NS — CID 167301536

IUPAC6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine
SMILESCSCC12CC3CCCC3N1CC(F)(F)C2
InChIInChI=1S/C12H19F2NS/c1-16-8-11-5-9-3-2-4-10(9)15(11)7-12(13,14)6-11/h9-10H,2-8H2,1H3
InChIKeyRKDWXXCTVFJXLR-UHFFFAOYSA-N
MW247.35 g/mol
LogP3.00
Rot. Bonds2

About 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine

6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine (PubChem CID 167301536) has the molecular formula C12H19F2NS and a molecular weight of 247.35 g/mol. Its IUPAC name is 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine.

Molecular Properties

Compound Name6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine
PubChem CID167301536
Molecular FormulaC12H19F2NS
Molecular Weight247.35 g/mol
Exact Mass247.12
IUPAC Name6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine
SMILESCSCC12CC3CCCC3N1CC(F)(F)C2
InChIInChI=1S/C12H19F2NS/c1-16-8-11-5-9-3-2-4-10(9)15(11)7-12(13,14)6-11/h9-10H,2-8H2,1H3
InChIKeyRKDWXXCTVFJXLR-UHFFFAOYSA-N
XLogP3.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine?
The IUPAC name of 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine (CID 167301536) is 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine.
What is the SMILES notation for 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine?
The canonical SMILES for 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine is CSCC12CC3CCCC3N1CC(F)(F)C2.
What is the InChIKey of 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine?
The InChIKey is RKDWXXCTVFJXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NS/c1-16-8-11-5-9-3-2-4-10(9)15(11)7-12(13,14)6-11/h9-10H,2-8H2,1H3.
What are the key properties of 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine?
6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine has a molecular weight of 247.35 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-7a-(methylsulfanylmethyl)-1,2,3,3a,5,7,8,8a-octahydrocyclopenta[b]pyrrolizine is sourced from PubChem (CID 167301536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).