2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H15F3O2S — CID 12036234

IUPAC2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)F)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15F3O2S/c17-16(18,19)10-21-14(20)15(9-11-6-7-12(15)8-11)22-13-4-2-1-3-5-13/h1-7,11-12H,8-10H2/t11-,12+,15+/m0/s1
InChIKeyUCOIANKKOVXRHA-YWPYICTPSA-N
MW328.36 g/mol
LogP4.22
Rot. Bonds4

About 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12036234) has the molecular formula C16H15F3O2S and a molecular weight of 328.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12036234
Molecular FormulaC16H15F3O2S
Molecular Weight328.36 g/mol
Exact Mass328.07
IUPAC Name2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)F)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H15F3O2S/c17-16(18,19)10-21-14(20)15(9-11-6-7-12(15)8-11)22-13-4-2-1-3-5-13/h1-7,11-12H,8-10H2/t11-,12+,15+/m0/s1
InChIKeyUCOIANKKOVXRHA-YWPYICTPSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139094089
2-Phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 135039403
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
Triphenylsulfonium 2-trifluoromethylbicyclo[2,2,1]hepta-5-ene-2-carboxylate
CID 131735527
ethyl (1R,2R,3R,4S)-3-[(E)-2-phenylethenyl]-2-(trifluoromethylsulfonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10668678
ethyl (1R,2R,3R,4S)-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3-[(E)-2-phenylethenyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10697904
Ethyl 3-cyclohexyl-2,2-difluoro-3-phenylsulfanylpropanoate
CID 102444910
ethyl (1R,2R,3R,4S)-3-(4-fluorophenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102456409
Ethyl 1-(4-methylphenyl)sulfonylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139948523
1,3-Bis(phenylsulfanyl)propan-2-yl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 160460082
ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11065644
methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12036231

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12036234) is 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC(F)(F)F)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is UCOIANKKOVXRHA-YWPYICTPSA-N. The full InChI is InChI=1S/C16H15F3O2S/c17-16(18,19)10-21-14(20)15(9-11-6-7-12(15)8-11)22-13-4-2-1-3-5-13/h1-7,11-12H,8-10H2/t11-,12+,15+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12036234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).