4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine

C19H17NO2S — CID 22907457

IUPAC4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
SMILESCS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccncc2)CC3)cc1
InChIInChI=1S/C19H17NO2S/c1-23(21,22)16-4-2-14(3-5-16)17-12-19(8-9-19)13-18(17)15-6-10-20-11-7-15/h2-7,10-13H,8-9H2,1H3
InChIKeyKUVWDXYUYWTCAY-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.75
Rot. Bonds3

About 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine

4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine (PubChem CID 22907457) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine.

Molecular Properties

Compound Name4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
PubChem CID22907457
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
SMILESCS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccncc2)CC3)cc1
InChIInChI=1S/C19H17NO2S/c1-23(21,22)16-4-2-14(3-5-16)17-12-19(8-9-19)13-18(17)15-6-10-20-11-7-15/h2-7,10-13H,8-9H2,1H3
InChIKeyKUVWDXYUYWTCAY-UHFFFAOYSA-N
XLogP3.75
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine?
The IUPAC name of 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine (CID 22907457) is 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine.
What is the SMILES notation for 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine?
The canonical SMILES for 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine is CS(=O)(=O)c1ccc(C2=CC3(C=C2c2ccncc2)CC3)cc1.
What is the InChIKey of 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine?
The InChIKey is KUVWDXYUYWTCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-23(21,22)16-4-2-14(3-5-16)17-12-19(8-9-19)13-18(17)15-6-10-20-11-7-15/h2-7,10-13H,8-9H2,1H3.
What are the key properties of 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine?
4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine has a molecular weight of 323.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine is sourced from PubChem (CID 22907457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).