5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide

C16H15NOS — CID 14175098

IUPAC5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide
SMILESCC1=CS(=O)(c2ccc(C)cc2)=Nc2ccccc21
InChIInChI=1S/C16H15NOS/c1-12-7-9-14(10-8-12)19(18)11-13(2)15-5-3-4-6-16(15)17-19/h3-11H,1-2H3
InChIKeyZEQATCDEZGPYLO-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.53
Rot. Bonds1

About 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide

5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide (PubChem CID 14175098) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide.

Molecular Properties

Compound Name5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide
PubChem CID14175098
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide
SMILESCC1=CS(=O)(c2ccc(C)cc2)=Nc2ccccc21
InChIInChI=1S/C16H15NOS/c1-12-7-9-14(10-8-12)19(18)11-13(2)15-5-3-4-6-16(15)17-19/h3-11H,1-2H3
InChIKeyZEQATCDEZGPYLO-UHFFFAOYSA-N
XLogP4.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide?
The IUPAC name of 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide (CID 14175098) is 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide.
What is the SMILES notation for 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide?
The canonical SMILES for 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide is CC1=CS(=O)(c2ccc(C)cc2)=Nc2ccccc21.
What is the InChIKey of 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide?
The InChIKey is ZEQATCDEZGPYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-12-7-9-14(10-8-12)19(18)11-13(2)15-5-3-4-6-16(15)17-19/h3-11H,1-2H3.
What are the key properties of 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide?
5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide has a molecular weight of 269.37 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methylphenyl)-3lambda6-thia-2-azabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 3-oxide is sourced from PubChem (CID 14175098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).