2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine

C18H19NO3S — CID 162649376

IUPAC2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCOc1cc(C2=NC2c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19NO3S/c1-20-14-9-12(10-15(21-2)18(14)22-3)17-16(19-17)11-5-7-13(23-4)8-6-11/h5-10,16H,1-4H3
InChIKeyFFLZAAQJVJGFAV-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.98
Rot. Bonds6

About 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine

2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine (PubChem CID 162649376) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
PubChem CID162649376
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine
SMILESCOc1cc(C2=NC2c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19NO3S/c1-20-14-9-12(10-15(21-2)18(14)22-3)17-16(19-17)11-5-7-13(23-4)8-6-11/h5-10,16H,1-4H3
InChIKeyFFLZAAQJVJGFAV-UHFFFAOYSA-N
XLogP3.98
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine?
The IUPAC name of 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine (CID 162649376) is 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine is COc1cc(C2=NC2c2ccc(SC)cc2)cc(OC)c1OC.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine?
The InChIKey is FFLZAAQJVJGFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-20-14-9-12(10-15(21-2)18(14)22-3)17-16(19-17)11-5-7-13(23-4)8-6-11/h5-10,16H,1-4H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine?
2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine has a molecular weight of 329.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-3-(3,4,5-trimethoxyphenyl)-2H-azirine is sourced from PubChem (CID 162649376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).