(3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C8H12F3NS — CID 135190971

IUPAC(3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFC(F)(F)SN1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C8H12F3NS/c9-8(10,11)13-12-4-6-2-1-3-7(6)5-12/h6-7H,1-5H2/t6-,7+
InChIKeyOJCLNKNVSHQRMO-KNVOCYPGSA-N
MW211.25 g/mol
LogP2.89
Rot. Bonds1

About (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

(3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 135190971) has the molecular formula C8H12F3NS and a molecular weight of 211.25 g/mol. Its IUPAC name is (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID135190971
Molecular FormulaC8H12F3NS
Molecular Weight211.25 g/mol
Exact Mass211.06
IUPAC Name(3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFC(F)(F)SN1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C8H12F3NS/c9-8(10,11)13-12-4-6-2-1-3-7(6)5-12/h6-7H,1-5H2/t6-,7+
InChIKeyOJCLNKNVSHQRMO-KNVOCYPGSA-N
XLogP2.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 135190971) is (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is FC(F)(F)SN1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is OJCLNKNVSHQRMO-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H12F3NS/c9-8(10,11)13-12-4-6-2-1-3-7(6)5-12/h6-7H,1-5H2/t6-,7+.
What are the key properties of (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 211.25 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(trifluoromethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 135190971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).