2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine

C21H21NO2S2 — CID 22907562

IUPAC2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine
SMILESCSc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cn2)CCC3)cc1
InChIInChI=1S/C21H21NO2S2/c1-25-16-6-4-15(5-7-16)18-12-21(10-3-11-21)13-19(18)20-9-8-17(14-22-20)26(2,23)24/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyWNBIGTFWDZKURW-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.86
Rot. Bonds4

About 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine

2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine (PubChem CID 22907562) has the molecular formula C21H21NO2S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine
PubChem CID22907562
Molecular FormulaC21H21NO2S2
Molecular Weight383.54 g/mol
Exact Mass383.10
IUPAC Name2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine
SMILESCSc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cn2)CCC3)cc1
InChIInChI=1S/C21H21NO2S2/c1-25-16-6-4-15(5-7-16)18-12-21(10-3-11-21)13-19(18)20-9-8-17(14-22-20)26(2,23)24/h4-9,12-14H,3,10-11H2,1-2H3
InChIKeyWNBIGTFWDZKURW-UHFFFAOYSA-N
XLogP4.86
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine (CID 22907562) is 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine is CSc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cn2)CCC3)cc1.
What is the InChIKey of 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine?
The InChIKey is WNBIGTFWDZKURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S2/c1-25-16-6-4-15(5-7-16)18-12-21(10-3-11-21)13-19(18)20-9-8-17(14-22-20)26(2,23)24/h4-9,12-14H,3,10-11H2,1-2H3.
What are the key properties of 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine?
2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine has a molecular weight of 383.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-methylsulfanylphenyl)spiro[3.4]octa-5,7-dien-7-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 22907562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).