N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide

C13H13NO2S — CID 134892320

IUPACN-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide
SMILESCNC(=O)C1=C(c2ccccc2C)OC=CS1
InChIInChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11-12(13(15)14-2)17-8-7-16-11/h3-8H,1-2H3,(H,14,15)
InChIKeyYGRBNHRYQRAMCJ-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.64
Rot. Bonds2

About N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide

N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide (PubChem CID 134892320) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide
PubChem CID134892320
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC NameN-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide
SMILESCNC(=O)C1=C(c2ccccc2C)OC=CS1
InChIInChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11-12(13(15)14-2)17-8-7-16-11/h3-8H,1-2H3,(H,14,15)
InChIKeyYGRBNHRYQRAMCJ-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide?
The IUPAC name of N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide (CID 134892320) is N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide.
What is the SMILES notation for N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide?
The canonical SMILES for N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide is CNC(=O)C1=C(c2ccccc2C)OC=CS1.
What is the InChIKey of N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide?
The InChIKey is YGRBNHRYQRAMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9-5-3-4-6-10(9)11-12(13(15)14-2)17-8-7-16-11/h3-8H,1-2H3,(H,14,15).
What are the key properties of N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide?
N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide has a molecular weight of 247.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methylphenyl)-1,4-oxathiine-3-carboxamide is sourced from PubChem (CID 134892320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).