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

C20H20ClNO2S — CID 18933788

IUPAC5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cn3)CC3(CCC3)C2)cc1
InChIInChI=1S/C20H20ClNO2S/c1-25(23,24)16-6-3-14(4-7-16)17-11-20(9-2-10-20)12-18(17)19-8-5-15(21)13-22-19/h3-8,13H,2,9-12H2,1H3
InChIKeyGKKACTIAIIYPOD-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.01
Rot. Bonds3

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

5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine (PubChem CID 18933788) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
PubChem CID18933788
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC Name5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cn3)CC3(CCC3)C2)cc1
InChIInChI=1S/C20H20ClNO2S/c1-25(23,24)16-6-3-14(4-7-16)17-11-20(9-2-10-20)12-18(17)19-8-5-15(21)13-22-19/h3-8,13H,2,9-12H2,1H3
InChIKeyGKKACTIAIIYPOD-UHFFFAOYSA-N
XLogP5.01
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine?
The IUPAC name of 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine (CID 18933788) is 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine.
What is the SMILES notation for 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine?
The canonical SMILES for 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine is CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cn3)CC3(CCC3)C2)cc1.
What is the InChIKey of 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine?
The InChIKey is GKKACTIAIIYPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S/c1-25(23,24)16-6-3-14(4-7-16)17-11-20(9-2-10-20)12-18(17)19-8-5-15(21)13-22-19/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine?
5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine has a molecular weight of 373.91 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[6-(4-methylsulfonylphenyl)spiro[3.4]oct-6-en-7-yl]pyridine is sourced from PubChem (CID 18933788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).