2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C15H12FNS — CID 145076177

IUPAC2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCSc1ccc(-c2cc(C)cc3c2=CN=3)cc1F
InChIInChI=1S/C15H12FNS/c1-9-5-11(12-8-17-14(12)6-9)10-3-4-15(18-2)13(16)7-10/h3-8H,1-2H3
InChIKeyBVKRHYBOZCQQBI-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.89
Rot. Bonds2

About 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 145076177) has the molecular formula C15H12FNS and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID145076177
Molecular FormulaC15H12FNS
Molecular Weight257.33 g/mol
Exact Mass257.07
IUPAC Name2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCSc1ccc(-c2cc(C)cc3c2=CN=3)cc1F
InChIInChI=1S/C15H12FNS/c1-9-5-11(12-8-17-14(12)6-9)10-3-4-15(18-2)13(16)7-10/h3-8H,1-2H3
InChIKeyBVKRHYBOZCQQBI-UHFFFAOYSA-N
XLogP2.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 145076177) is 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is CSc1ccc(-c2cc(C)cc3c2=CN=3)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is BVKRHYBOZCQQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNS/c1-9-5-11(12-8-17-14(12)6-9)10-3-4-15(18-2)13(16)7-10/h3-8H,1-2H3.
What are the key properties of 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 257.33 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylsulfanylphenyl)-4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 145076177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).