(1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C15H12F6OS — CID 142769198

IUPAC(1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1(F)C(F)(F)[C@@H]2C=C[C@@]1(CSCc1ccccc1)O2
InChIInChI=1S/C15H12F6OS/c16-13(17)11-6-7-12(22-11,14(13,18)15(19,20)21)9-23-8-10-4-2-1-3-5-10/h1-7,11H,8-9H2/t11-,12-,14?/m0/s1
InChIKeyRHRRKJGDPLGOLZ-VHBIQUBJSA-N
MW354.32 g/mol
LogP4.53
Rot. Bonds4

About (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

(1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 142769198) has the molecular formula C15H12F6OS and a molecular weight of 354.32 g/mol. Its IUPAC name is (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID142769198
Molecular FormulaC15H12F6OS
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name(1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)C1(F)C(F)(F)[C@@H]2C=C[C@@]1(CSCc1ccccc1)O2
InChIInChI=1S/C15H12F6OS/c16-13(17)11-6-7-12(22-11,14(13,18)15(19,20)21)9-23-8-10-4-2-1-3-5-10/h1-7,11H,8-9H2/t11-,12-,14?/m0/s1
InChIKeyRHRRKJGDPLGOLZ-VHBIQUBJSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20693008
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CID 70863282
5-Methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]oxane
CID 73697093
(4S)-3,3-difluoro-4-phenylmethoxythiolane
CID 44606330
2-phenyl-2-[(Z)-2,3,3,3-tetrafluoroprop-1-enyl]-1,3-oxathiolane
CID 102427543
2-[(Z)-2,3,3,4,4,5,5,5-octafluoropent-1-enyl]-2-phenyl-1,3-oxathiolane
CID 102427548
2-[[3-(Trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane
CID 112815237
2-[[2-(Trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane
CID 112815272
2-[[4-(Trifluoromethyl)phenyl]methylsulfanylmethyl]oxolane
CID 112815283
5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxathiolane
CID 11447086
5-methyl-2-[(E)-2-phenylethenyl]-5-prop-1-en-2-yl-1,3-oxathiolane
CID 102010317

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 142769198) is (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is FC(F)(F)C1(F)C(F)(F)[C@@H]2C=C[C@@]1(CSCc1ccccc1)O2.
What is the InChIKey of (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is RHRRKJGDPLGOLZ-VHBIQUBJSA-N. The full InChI is InChI=1S/C15H12F6OS/c16-13(17)11-6-7-12(22-11,14(13,18)15(19,20)21)9-23-8-10-4-2-1-3-5-10/h1-7,11H,8-9H2/t11-,12-,14?/m0/s1.
What are the key properties of (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
(1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 354.32 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-(benzylsulfanylmethyl)-5,5,6-trifluoro-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 142769198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).