2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one

C17H16OS — CID 102154738

IUPAC2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one
SMILESO=C1C(Sc2ccccc2)=CCC12CC1C=CC2C1
InChIInChI=1S/C17H16OS/c18-16-15(19-14-4-2-1-3-5-14)8-9-17(16)11-12-6-7-13(17)10-12/h1-8,12-13H,9-11H2
InChIKeyLNTCAOFKASRZAY-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.22
Rot. Bonds2

About 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one

2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one (PubChem CID 102154738) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one.

Molecular Properties

Compound Name2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one
PubChem CID102154738
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one
SMILESO=C1C(Sc2ccccc2)=CCC12CC1C=CC2C1
InChIInChI=1S/C17H16OS/c18-16-15(19-14-4-2-1-3-5-14)8-9-17(16)11-12-6-7-13(17)10-12/h1-8,12-13H,9-11H2
InChIKeyLNTCAOFKASRZAY-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione
CID 10979514
N-[(1S,2R,4S)-2-phenylsulfanyl-2-bicyclo[2.2.1]hept-5-enyl]acetamide
CID 134929453
5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993869
(1R,2R,4S)-2-phenylbicyclo[2.2.1]hept-5-en-2-ol
CID 98523856
(1R,4R,5S)-spiro[bicyclo[2.2.1]hept-2-ene-5,3'-pyrrolidine]-2'-one
CID 100933181
spiro[2,3-dihydro-1H-naphthalene-4,5'-bicyclo[2.2.1]hept-2-ene]
CID 173049305
(1S,4R)-2,3-bis(phenylsulfanyl)bicyclo[2.2.1]hepta-2,5-diene
CID 101221625
6-butylspiro[3,4-dihydroanthracene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67994339
5-methylspiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993399
5-chlorospiro[1,4-dihydronaphthalene-3,5'-bicyclo[2.2.1]hept-2-ene]-2-one
CID 67993864
7-phenylspiro[2,3-dihydroanthracene-4,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993811
5-methylidene-2-phenylsulfanylcyclopent-2-en-1-one
CID 86101384

Frequently Asked Questions

What is the IUPAC name of 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one?
The IUPAC name of 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one (CID 102154738) is 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one.
What is the SMILES notation for 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one?
The canonical SMILES for 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one is O=C1C(Sc2ccccc2)=CCC12CC1C=CC2C1.
What is the InChIKey of 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one?
The InChIKey is LNTCAOFKASRZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c18-16-15(19-14-4-2-1-3-5-14)8-9-17(16)11-12-6-7-13(17)10-12/h1-8,12-13H,9-11H2.
What are the key properties of 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one?
2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one has a molecular weight of 268.38 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-phenylsulfanylspiro[bicyclo[2.2.1]hept-2-ene-5,5'-cyclopent-2-ene]-1'-one is sourced from PubChem (CID 102154738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).