3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene

C18H24O3S — CID 10567732

IUPAC3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccc(SC)cc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C18H24O3S/c1-19-18(15-7-9-16(22-2)10-8-15)14-13-17(20-21-18)11-5-3-4-6-12-17/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyYDKIPFQCLCBTGV-UHFFFAOYSA-N
MW320.45 g/mol
LogP4.82
Rot. Bonds3

About 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene

3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene (PubChem CID 10567732) has the molecular formula C18H24O3S and a molecular weight of 320.45 g/mol. Its IUPAC name is 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene.

Molecular Properties

Compound Name3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene
PubChem CID10567732
Molecular FormulaC18H24O3S
Molecular Weight320.45 g/mol
Exact Mass320.14
IUPAC Name3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene
SMILESCOC1(c2ccc(SC)cc2)C=CC2(CCCCCC2)OO1
InChIInChI=1S/C18H24O3S/c1-19-18(15-7-9-16(22-2)10-8-15)14-13-17(20-21-18)11-5-3-4-6-12-17/h7-10,13-14H,3-6,11-12H2,1-2H3
InChIKeyYDKIPFQCLCBTGV-UHFFFAOYSA-N
XLogP4.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene?
The IUPAC name of 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene (CID 10567732) is 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene.
What is the SMILES notation for 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene?
The canonical SMILES for 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene is COC1(c2ccc(SC)cc2)C=CC2(CCCCCC2)OO1.
What is the InChIKey of 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene?
The InChIKey is YDKIPFQCLCBTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S/c1-19-18(15-7-9-16(22-2)10-8-15)14-13-17(20-21-18)11-5-3-4-6-12-17/h7-10,13-14H,3-6,11-12H2,1-2H3.
What are the key properties of 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene?
3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene has a molecular weight of 320.45 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.6]dodec-4-ene is sourced from PubChem (CID 10567732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).