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

C15H16O2S — CID 12036231

IUPACmethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H16O2S/c1-17-14(16)15(10-11-7-8-12(15)9-11)18-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/t11-,12+,15+/m0/s1
InChIKeyHAVFEARTWSMHSW-YWPYICTPSA-N
MW260.36 g/mol
LogP3.29
Rot. Bonds3

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

methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 12036231) has the molecular formula C15H16O2S and a molecular weight of 260.36 g/mol. Its IUPAC name is methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID12036231
Molecular FormulaC15H16O2S
Molecular Weight260.36 g/mol
Exact Mass260.09
IUPAC Namemethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H16O2S/c1-17-14(16)15(10-11-7-8-12(15)9-11)18-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/t11-,12+,15+/m0/s1
InChIKeyHAVFEARTWSMHSW-YWPYICTPSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.29
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
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Methyl 4-(phenylsulfanyl)-3-cyclohexene-1-carboxylate
CID 12308502
methyl 2-[(1R,6S)-6-(2-oxo-2-phenylsulfanylethyl)cyclohex-3-en-1-yl]acetate
CID 13845802
methyl 2-[(1S)-3-oxocyclopentyl]-2-phenylsulfanylacetate
CID 14225594
Methyl 6-(3-phenylthiobicyclo[2.2.1]hept-2-yl)-6-oxohexanoate
CID 14282264
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
Methyl 2-(3-oxo-2-pent-2-ynyl-2-phenylsulfanylcyclopentyl)acetate
CID 134874884
acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881494
methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
CID 134881495
methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881638

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 12036231) is methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@]1(Sc2ccccc2)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HAVFEARTWSMHSW-YWPYICTPSA-N. The full InChI is InChI=1S/C15H16O2S/c1-17-14(16)15(10-11-7-8-12(15)9-11)18-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3/t11-,12+,15+/m0/s1.
What are the key properties of methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 260.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 12036231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).