3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione

C18H20O2S — CID 10979514

IUPAC3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione
SMILESO=C1CCCCCCC12CC=C(Sc1ccccc1)C2=O
InChIInChI=1S/C18H20O2S/c19-16-10-6-1-2-7-12-18(16)13-11-15(17(18)20)21-14-8-4-3-5-9-14/h3-5,8-9,11H,1-2,6-7,10,12-13H2
InChIKeySMYKNXFOWXCYPX-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.55
Rot. Bonds2

About 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione

3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione (PubChem CID 10979514) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione.

Molecular Properties

Compound Name3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione
PubChem CID10979514
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione
SMILESO=C1CCCCCCC12CC=C(Sc1ccccc1)C2=O
InChIInChI=1S/C18H20O2S/c19-16-10-6-1-2-7-12-18(16)13-11-15(17(18)20)21-14-8-4-3-5-9-14/h3-5,8-9,11H,1-2,6-7,10,12-13H2
InChIKeySMYKNXFOWXCYPX-UHFFFAOYSA-N
XLogP4.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione?
The IUPAC name of 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione (CID 10979514) is 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione.
What is the SMILES notation for 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione?
The canonical SMILES for 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione is O=C1CCCCCCC12CC=C(Sc1ccccc1)C2=O.
What is the InChIKey of 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione?
The InChIKey is SMYKNXFOWXCYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c19-16-10-6-1-2-7-12-18(16)13-11-15(17(18)20)21-14-8-4-3-5-9-14/h3-5,8-9,11H,1-2,6-7,10,12-13H2.
What are the key properties of 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione?
3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione has a molecular weight of 300.42 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylspiro[4.7]dodec-2-ene-4,12-dione is sourced from PubChem (CID 10979514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).