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

C20H19NO2S2 — CID 22907473

IUPAC2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
SMILESCSc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cn1
InChIInChI=1S/C20H19NO2S2/c1-24-19-8-5-15(13-21-19)18-12-20(9-10-20)11-17(18)14-3-6-16(7-4-14)25(2,22)23/h3-8,11-13H,9-10H2,1-2H3
InChIKeyLCWTYVCDUIQWAM-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.47
Rot. Bonds4

About 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine

2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine (PubChem CID 22907473) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
PubChem CID22907473
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC Name2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine
SMILESCSc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cn1
InChIInChI=1S/C20H19NO2S2/c1-24-19-8-5-15(13-21-19)18-12-20(9-10-20)11-17(18)14-3-6-16(7-4-14)25(2,22)23/h3-8,11-13H,9-10H2,1-2H3
InChIKeyLCWTYVCDUIQWAM-UHFFFAOYSA-N
XLogP4.47
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine?
The IUPAC name of 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine (CID 22907473) is 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine.
What is the SMILES notation for 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine?
The canonical SMILES for 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine is CSc1ccc(C2=CC3(C=C2c2ccc(S(C)(=O)=O)cc2)CC3)cn1.
What is the InChIKey of 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine?
The InChIKey is LCWTYVCDUIQWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-24-19-8-5-15(13-21-19)18-12-20(9-10-20)11-17(18)14-3-6-16(7-4-14)25(2,22)23/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine?
2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine has a molecular weight of 369.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[5-(4-methylsulfonylphenyl)spiro[2.4]hepta-4,6-dien-6-yl]pyridine is sourced from PubChem (CID 22907473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).