2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H14O2S — CID 135039403

IUPAC2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2)CC2C=CC1C2
InChIInChI=1S/C14H14O2S/c15-13(16)14(9-10-6-7-11(14)8-10)17-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,15,16)
InChIKeyHYGHELOZYMOHLS-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.20
Rot. Bonds3

About 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 135039403) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID135039403
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1(Sc2ccccc2)CC2C=CC1C2
InChIInChI=1S/C14H14O2S/c15-13(16)14(9-10-6-7-11(14)8-10)17-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,15,16)
InChIKeyHYGHELOZYMOHLS-UHFFFAOYSA-N
XLogP3.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclopentanecarboxylic acid, 1-(phenylthio)-
CID 3044621
(1R,2S,3S,4S)-3-(2,2-difluoro-2-phenylsulfanylacetyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 139094089
2-[(Phenylsulfanyl)methyl]cyclohexane-1-carboxylic acid
CID 12725301
(5r/s,6r/s)-6-{[(4-Fluorophenyl)sulfanyl]-methyl}spiro[2.4]heptane-5-carboxylic acid
CID 69679911
2,2,2-trifluoroethyl (1S,2R,4S)-2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12036234
1-(2-Fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 61342367
1-(4-Fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 61343848
1-(3-Fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 66070175
1-(2-Fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid
CID 79679063
1-(3-Fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid
CID 79679064
1-(2-Fluorophenyl)sulfonyl-2-methylcyclopentane-1-carboxylic acid
CID 79679075
1-(4-Fluorophenyl)sulfanyl-2-methylcyclopentane-1-carboxylic acid
CID 79679157

Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 135039403) is 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1(Sc2ccccc2)CC2C=CC1C2.
What is the InChIKey of 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is HYGHELOZYMOHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c15-13(16)14(9-10-6-7-11(14)8-10)17-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,15,16).
What are the key properties of 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 135039403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).