6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene

C22H24O2S2 — CID 18933916

IUPAC6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
SMILESCSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C22H24O2S2/c1-25-18-8-4-16(5-9-18)20-14-22(12-3-13-22)15-21(20)17-6-10-19(11-7-17)26(2,23)24/h4-11H,3,12-15H2,1-2H3
InChIKeyUUTCOUBTIVMVRI-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.69
Rot. Bonds4

About 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene

6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene (PubChem CID 18933916) has the molecular formula C22H24O2S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
PubChem CID18933916
Molecular FormulaC22H24O2S2
Molecular Weight384.57 g/mol
Exact Mass384.12
IUPAC Name6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene
SMILESCSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CCC3)C2)cc1
InChIInChI=1S/C22H24O2S2/c1-25-18-8-4-16(5-9-18)20-14-22(12-3-13-22)15-21(20)17-6-10-19(11-7-17)26(2,23)24/h4-11H,3,12-15H2,1-2H3
InChIKeyUUTCOUBTIVMVRI-UHFFFAOYSA-N
XLogP5.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene?
The IUPAC name of 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene (CID 18933916) is 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene?
The canonical SMILES for 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene is CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CCC3)C2)cc1.
What is the InChIKey of 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene?
The InChIKey is UUTCOUBTIVMVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2S2/c1-25-18-8-4-16(5-9-18)20-14-22(12-3-13-22)15-21(20)17-6-10-19(11-7-17)26(2,23)24/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene?
6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene has a molecular weight of 384.57 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)-7-(4-methylsulfonylphenyl)spiro[3.4]oct-6-ene is sourced from PubChem (CID 18933916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).