6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine

C12H20FNS — CID 167301374

IUPAC6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine
SMILESCSCC12CC(F)CN1C1CCCC1C2
InChIInChI=1S/C12H20FNS/c1-15-8-12-5-9-3-2-4-11(9)14(12)7-10(13)6-12/h9-11H,2-8H2,1H3
InChIKeyBPTRYGYRTHTCJK-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.70
Rot. Bonds2

About 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine

6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine (PubChem CID 167301374) has the molecular formula C12H20FNS and a molecular weight of 229.36 g/mol. Its IUPAC name is 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine.

Molecular Properties

Compound Name6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine
PubChem CID167301374
Molecular FormulaC12H20FNS
Molecular Weight229.36 g/mol
Exact Mass229.13
IUPAC Name6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine
SMILESCSCC12CC(F)CN1C1CCCC1C2
InChIInChI=1S/C12H20FNS/c1-15-8-12-5-9-3-2-4-11(9)14(12)7-10(13)6-12/h9-11H,2-8H2,1H3
InChIKeyBPTRYGYRTHTCJK-UHFFFAOYSA-N
XLogP2.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine?
The IUPAC name of 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine (CID 167301374) is 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine.
What is the SMILES notation for 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine?
The canonical SMILES for 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine is CSCC12CC(F)CN1C1CCCC1C2.
What is the InChIKey of 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine?
The InChIKey is BPTRYGYRTHTCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNS/c1-15-8-12-5-9-3-2-4-11(9)14(12)7-10(13)6-12/h9-11H,2-8H2,1H3.
What are the key properties of 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine?
6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine has a molecular weight of 229.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7a-(methylsulfanylmethyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizine is sourced from PubChem (CID 167301374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).