3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H14O2S — CID 91481868

IUPAC3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1c1ccc(S)cc1
InChIInChI=1S/C14H14O2S/c15-14(16)13-10-2-1-9(7-10)12(13)8-3-5-11(17)6-4-8/h1-6,9-10,12-13,17H,7H2,(H,15,16)
InChIKeyDEPROPAJUAEZOB-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.97
Rot. Bonds2

About 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 91481868) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID91481868
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1c1ccc(S)cc1
InChIInChI=1S/C14H14O2S/c15-14(16)13-10-2-1-9(7-10)12(13)8-3-5-11(17)6-4-8/h1-6,9-10,12-13,17H,7H2,(H,15,16)
InChIKeyDEPROPAJUAEZOB-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2R,3R,4R)-3-(4-methylphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767376
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
1-[(1S,2R,3R,4R)-3-(4-methoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767377
1-[(1S,2R,3R,4R)-3-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 24767375
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
3-(2-fluorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68970816
3-(furan-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 54772496
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
[(1R,2R,3R,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003806
[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003805

Frequently Asked Questions

What is the IUPAC name of 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 91481868) is 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1c1ccc(S)cc1.
What is the InChIKey of 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is DEPROPAJUAEZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c15-14(16)13-10-2-1-9(7-10)12(13)8-3-5-11(17)6-4-8/h1-6,9-10,12-13,17H,7H2,(H,15,16).
What are the key properties of 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfanylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 91481868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).