[(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol

C11H18FNS — CID 167301259

IUPAC[(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol
SMILESF[C@@]12CCC[C@@H]1N1CCC[C@@]1(CS)C2
InChIInChI=1S/C11H18FNS/c12-11-5-1-3-9(11)13-6-2-4-10(13,7-11)8-14/h9,14H,1-8H2/t9-,10-,11+/m0/s1
InChIKeyVGGQWBMZNSGOPP-GARJFASQSA-N
MW215.34 g/mol
LogP2.42
Rot. Bonds1

About [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol

[(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol (PubChem CID 167301259) has the molecular formula C11H18FNS and a molecular weight of 215.34 g/mol. Its IUPAC name is [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol.

Molecular Properties

Compound Name[(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol
PubChem CID167301259
Molecular FormulaC11H18FNS
Molecular Weight215.34 g/mol
Exact Mass215.11
IUPAC Name[(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol
SMILESF[C@@]12CCC[C@@H]1N1CCC[C@@]1(CS)C2
InChIInChI=1S/C11H18FNS/c12-11-5-1-3-9(11)13-6-2-4-10(13,7-11)8-14/h9,14H,1-8H2/t9-,10-,11+/m0/s1
InChIKeyVGGQWBMZNSGOPP-GARJFASQSA-N
XLogP2.42
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol?
The IUPAC name of [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol (CID 167301259) is [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol.
What is the SMILES notation for [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol?
The canonical SMILES for [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol is F[C@@]12CCC[C@@H]1N1CCC[C@@]1(CS)C2.
What is the InChIKey of [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol?
The InChIKey is VGGQWBMZNSGOPP-GARJFASQSA-N. The full InChI is InChI=1S/C11H18FNS/c12-11-5-1-3-9(11)13-6-2-4-10(13,7-11)8-14/h9,14H,1-8H2/t9-,10-,11+/m0/s1.
What are the key properties of [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol?
[(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol has a molecular weight of 215.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aS,8aR)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methanethiol is sourced from PubChem (CID 167301259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).