3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene

C9H6F3NOS — CID 155389598

IUPAC3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESO=C=Nc1c(C(F)(F)F)sc2c1CCC2
InChIInChI=1S/C9H6F3NOS/c10-9(11,12)8-7(13-4-14)5-2-1-3-6(5)15-8/h1-3H2
InChIKeyJDDLOWBFDMXXSL-UHFFFAOYSA-N
MW233.21 g/mol
LogP3.22
Rot. Bonds1

About 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene

3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene (PubChem CID 155389598) has the molecular formula C9H6F3NOS and a molecular weight of 233.21 g/mol. Its IUPAC name is 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene
PubChem CID155389598
Molecular FormulaC9H6F3NOS
Molecular Weight233.21 g/mol
Exact Mass233.01
IUPAC Name3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene
SMILESO=C=Nc1c(C(F)(F)F)sc2c1CCC2
InChIInChI=1S/C9H6F3NOS/c10-9(11,12)8-7(13-4-14)5-2-1-3-6(5)15-8/h1-3H2
InChIKeyJDDLOWBFDMXXSL-UHFFFAOYSA-N
XLogP3.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene?
The IUPAC name of 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene (CID 155389598) is 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene?
The canonical SMILES for 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene is O=C=Nc1c(C(F)(F)F)sc2c1CCC2.
What is the InChIKey of 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene?
The InChIKey is JDDLOWBFDMXXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NOS/c10-9(11,12)8-7(13-4-14)5-2-1-3-6(5)15-8/h1-3H2.
What are the key properties of 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene?
3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene has a molecular weight of 233.21 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-2-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 155389598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).