5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile

C13H16N2OS — CID 84633219

IUPAC5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCOc1ccc(C)c2c1N(C)C(C)C(C#N)S2
InChIInChI=1S/C13H16N2OS/c1-8-5-6-10(16-4)12-13(8)17-11(7-14)9(2)15(12)3/h5-6,9,11H,1-4H3
InChIKeyRBOYYFRIQIKNMY-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.83
Rot. Bonds1

About 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile

5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (PubChem CID 84633219) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
PubChem CID84633219
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCOc1ccc(C)c2c1N(C)C(C)C(C#N)S2
InChIInChI=1S/C13H16N2OS/c1-8-5-6-10(16-4)12-13(8)17-11(7-14)9(2)15(12)3/h5-6,9,11H,1-4H3
InChIKeyRBOYYFRIQIKNMY-UHFFFAOYSA-N
XLogP2.83
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)-N-methylmethanamine
CID 84640236
5-methoxy-4,8-dimethyl-2,3-dihydro-1,4-benzothiazine
CID 84621295
2-(5-methoxy-3,8-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
CID 84640231
7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
CID 84624102
3-methoxy-2,6-dimethylbenzonitrile
CID 118999351
(7-methoxy-1,4-dimethyl-2,3-dihydroindol-2-yl)methanamine
CID 83860766
5-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carbonitrile
CID 84623658
2-(5-methoxy-3,4-dimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetic acid
CID 84640483
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
4-(4-methoxy-3-methylphenyl)but-3-ynenitrile
CID 170474712
4-methoxy-2-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448244
ethane;2-fluoro-3-methoxy-6-methylbenzonitrile
CID 144958009

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (CID 84633219) is 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is COc1ccc(C)c2c1N(C)C(C)C(C#N)S2.
What is the InChIKey of 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The InChIKey is RBOYYFRIQIKNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-5-6-10(16-4)12-13(8)17-11(7-14)9(2)15(12)3/h5-6,9,11H,1-4H3.
What are the key properties of 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile has a molecular weight of 248.35 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84633219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).