4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene

C18H20OS — CID 13024382

IUPAC4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
SMILESO=S(c1ccccc1)C1CC2CC1C1=C2C2CCC1C2
InChIInChI=1S/C18H20OS/c19-20(14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2
InChIKeyOITBQIGRFXNGRO-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.93
Rot. Bonds2

About 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene

4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene (PubChem CID 13024382) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene.

Molecular Properties

Compound Name4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
PubChem CID13024382
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
SMILESO=S(c1ccccc1)C1CC2CC1C1=C2C2CCC1C2
InChIInChI=1S/C18H20OS/c19-20(14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2
InChIKeyOITBQIGRFXNGRO-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The IUPAC name of 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene (CID 13024382) is 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene.
What is the SMILES notation for 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The canonical SMILES for 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene is O=S(c1ccccc1)C1CC2CC1C1=C2C2CCC1C2.
What is the InChIKey of 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The InChIKey is OITBQIGRFXNGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c19-20(14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2.
What are the key properties of 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene has a molecular weight of 284.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene is sourced from PubChem (CID 13024382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).