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

C16H18O2S — CID 11065644

IUPACethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O2S/c1-2-18-15(17)16(11-12-8-9-13(16)10-12)19-14-6-4-3-5-7-14/h3-9,12-13H,2,10-11H2,1H3/t12-,13+,16+/m0/s1
InChIKeyJRABRBVINZVTNR-WOSRLPQWSA-N
MW274.38 g/mol
LogP3.68
Rot. Bonds4

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

ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11065644) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11065644
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Nameethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C16H18O2S/c1-2-18-15(17)16(11-12-8-9-13(16)10-12)19-14-6-4-3-5-7-14/h3-9,12-13H,2,10-11H2,1H3/t12-,13+,16+/m0/s1
InChIKeyJRABRBVINZVTNR-WOSRLPQWSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.68
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

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
Ethyl 2-methyl-5-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 12170525
methyl 2-[(1R,6S)-6-(2-oxo-2-phenylsulfanylethyl)cyclohex-3-en-1-yl]acetate
CID 13845802
Methyl 6-(3-phenylthiobicyclo[2.2.1]hept-2-yl)-6-oxohexanoate
CID 14282264
Ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 73060224
Methyl 7-(3-phenylthiobicyclo[2.2.1]hept-2-yl)-7-oxoheptanoate
CID 85413881
methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
CID 134866212
acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881494
methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881638
methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate
CID 166446055
2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12036234

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11065644) is ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JRABRBVINZVTNR-WOSRLPQWSA-N. The full InChI is InChI=1S/C16H18O2S/c1-2-18-15(17)16(11-12-8-9-13(16)10-12)19-14-6-4-3-5-7-14/h3-9,12-13H,2,10-11H2,1H3/t12-,13+,16+/m0/s1.
What are the key properties of ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 274.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11065644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).