1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione

C11H16F2S — CID 166981572

IUPAC1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione
SMILESCC(=S)C12CCC(C(F)F)(CC1)CC2
InChIInChI=1S/C11H16F2S/c1-8(14)10-2-5-11(6-3-10,7-4-10)9(12)13/h9H,2-7H2,1H3
InChIKeyDAMPOCDWSAHRFX-UHFFFAOYSA-N
MW218.31 g/mol
LogP3.98
Rot. Bonds2

About 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione

1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione (PubChem CID 166981572) has the molecular formula C11H16F2S and a molecular weight of 218.31 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione.

Molecular Properties

Compound Name1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione
PubChem CID166981572
Molecular FormulaC11H16F2S
Molecular Weight218.31 g/mol
Exact Mass218.09
IUPAC Name1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione
SMILESCC(=S)C12CCC(C(F)F)(CC1)CC2
InChIInChI=1S/C11H16F2S/c1-8(14)10-2-5-11(6-3-10,7-4-10)9(12)13/h9H,2-7H2,1H3
InChIKeyDAMPOCDWSAHRFX-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione?
The IUPAC name of 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione (CID 166981572) is 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione.
What is the SMILES notation for 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione?
The canonical SMILES for 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione is CC(=S)C12CCC(C(F)F)(CC1)CC2.
What is the InChIKey of 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione?
The InChIKey is DAMPOCDWSAHRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2S/c1-8(14)10-2-5-11(6-3-10,7-4-10)9(12)13/h9H,2-7H2,1H3.
What are the key properties of 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione?
1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione has a molecular weight of 218.31 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)-1-bicyclo[2.2.2]octanyl]ethanethione is sourced from PubChem (CID 166981572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).