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

C9H14F3NS — CID 135190972

IUPAC(3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFC(F)(F)CSN1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C9H14F3NS/c10-9(11,12)6-14-13-4-7-2-1-3-8(7)5-13/h7-8H,1-6H2/t7-,8+
InChIKeyNUSNTKHWYIJACT-OCAPTIKFSA-N
MW225.28 g/mol
LogP2.93
Rot. Bonds2

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

(3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 135190972) has the molecular formula C9H14F3NS and a molecular weight of 225.28 g/mol. Its IUPAC name is (3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID135190972
Molecular FormulaC9H14F3NS
Molecular Weight225.28 g/mol
Exact Mass225.08
IUPAC Name(3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESFC(F)(F)CSN1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C9H14F3NS/c10-9(11,12)6-14-13-4-7-2-1-3-8(7)5-13/h7-8H,1-6H2/t7-,8+
InChIKeyNUSNTKHWYIJACT-OCAPTIKFSA-N
XLogP2.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.93
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-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 135190972) is (3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is FC(F)(F)CSN1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is NUSNTKHWYIJACT-OCAPTIKFSA-N. The full InChI is InChI=1S/C9H14F3NS/c10-9(11,12)6-14-13-4-7-2-1-3-8(7)5-13/h7-8H,1-6H2/t7-,8+.
What are the key properties of (3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 225.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(2,2,2-trifluoroethylsulfanyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 135190972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).