methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate

C17H18O2S — CID 134881638

IUPACmethyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SMILESCOC(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H18O2S/c1-19-17(18)15-13-10-7-8-11(9-10)14(13)16(15)20-12-5-3-2-4-6-12/h2-8,10-11,13-16H,9H2,1H3/t10-,11+,13-,14+,15?,16?/m0/s1
InChIKeyFOWDCOPYWXFOIJ-SWYUXUEOSA-N
MW286.40 g/mol
LogP3.39
Rot. Bonds3

About methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate

methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate (PubChem CID 134881638) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
PubChem CID134881638
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Namemethyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SMILESCOC(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C17H18O2S/c1-19-17(18)15-13-10-7-8-11(9-10)14(13)16(15)20-12-5-3-2-4-6-12/h2-8,10-11,13-16H,9H2,1H3/t10-,11+,13-,14+,15?,16?/m0/s1
InChIKeyFOWDCOPYWXFOIJ-SWYUXUEOSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate with MolForge

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Related Compounds

Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
CID 11381234
Methyl 3-[bis(phenylsulfanyl)methyl]octanoate
CID 12608732
Methyl 6-(3-phenylthiobicyclo[2.2.1]hept-2-yl)-6-oxohexanoate
CID 14282264
methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
CID 15417046
methyl (1R,5R,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
CID 15417047
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The IUPAC name of methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate (CID 134881638) is methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate is COC(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The InChIKey is FOWDCOPYWXFOIJ-SWYUXUEOSA-N. The full InChI is InChI=1S/C17H18O2S/c1-19-17(18)15-13-10-7-8-11(9-10)14(13)16(15)20-12-5-3-2-4-6-12/h2-8,10-11,13-16H,9H2,1H3/t10-,11+,13-,14+,15?,16?/m0/s1.
What are the key properties of methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate is sourced from PubChem (CID 134881638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).