3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene

C17H22O3S — CID 10542711

IUPAC3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccc(SC)cc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C17H22O3S/c1-18-17(14-6-8-15(21-2)9-7-14)13-12-16(19-20-17)10-4-3-5-11-16/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyZNNPDRNBZXNRTQ-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.43
Rot. Bonds3

About 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene

3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene (PubChem CID 10542711) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
PubChem CID10542711
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene
SMILESCOC1(c2ccc(SC)cc2)C=CC2(CCCCC2)OO1
InChIInChI=1S/C17H22O3S/c1-18-17(14-6-8-15(21-2)9-7-14)13-12-16(19-20-17)10-4-3-5-11-16/h6-9,12-13H,3-5,10-11H2,1-2H3
InChIKeyZNNPDRNBZXNRTQ-UHFFFAOYSA-N
XLogP4.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.43
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[5.5]undec-4-ene?
The IUPAC name of 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene (CID 10542711) is 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene is COC1(c2ccc(SC)cc2)C=CC2(CCCCC2)OO1.
What is the InChIKey of 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene?
The InChIKey is ZNNPDRNBZXNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-18-17(14-6-8-15(21-2)9-7-14)13-12-16(19-20-17)10-4-3-5-11-16/h6-9,12-13H,3-5,10-11H2,1-2H3.
What are the key properties of 3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene?
3-methoxy-3-(4-methylsulfanylphenyl)-1,2-dioxaspiro[5.5]undec-4-ene has a molecular weight of 306.43 g/mol, XLogP of 4.43, 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[5.5]undec-4-ene is sourced from PubChem (CID 10542711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).