2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine

C21H23NO2S2 — CID 18933915

IUPAC2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
SMILESCSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CCC3)C2)cn1
InChIInChI=1S/C21H23NO2S2/c1-25-20-9-6-16(14-22-20)19-13-21(10-3-11-21)12-18(19)15-4-7-17(8-5-15)26(2,23)24/h4-9,14H,3,10-13H2,1-2H3
InChIKeyYFJBWQHJZREURI-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.08
Rot. Bonds4

About 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine

2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine (PubChem CID 18933915) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
PubChem CID18933915
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC Name2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
SMILESCSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CCC3)C2)cn1
InChIInChI=1S/C21H23NO2S2/c1-25-20-9-6-16(14-22-20)19-13-21(10-3-11-21)12-18(19)15-4-7-17(8-5-15)26(2,23)24/h4-9,14H,3,10-13H2,1-2H3
InChIKeyYFJBWQHJZREURI-UHFFFAOYSA-N
XLogP5.08
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine?
The IUPAC name of 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine (CID 18933915) is 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine.
What is the SMILES notation for 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine?
The canonical SMILES for 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine is CSc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CC3(CCC3)C2)cn1.
What is the InChIKey of 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine?
The InChIKey is YFJBWQHJZREURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-25-20-9-6-16(14-22-20)19-13-21(10-3-11-21)12-18(19)15-4-7-17(8-5-15)26(2,23)24/h4-9,14H,3,10-13H2,1-2H3.
What are the key properties of 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine?
2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine has a molecular weight of 385.55 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine is sourced from PubChem (CID 18933915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).