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

C11H18FNS — CID 167301379

IUPAC[(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol
SMILESF[C@@H]1CN2[C@@H]3CCC[C@@H]3C[C@@]2(CS)C1
InChIInChI=1S/C11H18FNS/c12-9-5-11(7-14)4-8-2-1-3-10(8)13(11)6-9/h8-10,14H,1-7H2/t8-,9+,10-,11+/m1/s1
InChIKeyPJZOLTNNNIANKX-YTWAJWBKSA-N
MW215.34 g/mol
LogP2.27
Rot. Bonds1

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

[(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol (PubChem CID 167301379) has the molecular formula C11H18FNS and a molecular weight of 215.34 g/mol. Its IUPAC name is [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol.

Molecular Properties

Compound Name[(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol
PubChem CID167301379
Molecular FormulaC11H18FNS
Molecular Weight215.34 g/mol
Exact Mass215.11
IUPAC Name[(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol
SMILESF[C@@H]1CN2[C@@H]3CCC[C@@H]3C[C@@]2(CS)C1
InChIInChI=1S/C11H18FNS/c12-9-5-11(7-14)4-8-2-1-3-10(8)13(11)6-9/h8-10,14H,1-7H2/t8-,9+,10-,11+/m1/s1
InChIKeyPJZOLTNNNIANKX-YTWAJWBKSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol?
The IUPAC name of [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol (CID 167301379) is [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol.
What is the SMILES notation for [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol?
The canonical SMILES for [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol is F[C@@H]1CN2[C@@H]3CCC[C@@H]3C[C@@]2(CS)C1.
What is the InChIKey of [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol?
The InChIKey is PJZOLTNNNIANKX-YTWAJWBKSA-N. The full InChI is InChI=1S/C11H18FNS/c12-9-5-11(7-14)4-8-2-1-3-10(8)13(11)6-9/h8-10,14H,1-7H2/t8-,9+,10-,11+/m1/s1.
What are the key properties of [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol?
[(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol has a molecular weight of 215.34 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aS,8aR)-6-fluoro-2,3,3a,5,6,7,8,8a-octahydro-1H-cyclopenta[b]pyrrolizin-7a-yl]methanethiol is sourced from PubChem (CID 167301379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).