3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile

C13H16N2S — CID 84627265

IUPAC3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1C)N(C)C(C)C(C#N)S2
InChIInChI=1S/C13H16N2S/c1-8-5-6-11-13(9(8)2)15(4)10(3)12(7-14)16-11/h5-6,10,12H,1-4H3
InChIKeySXABEMNKZCJJNW-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.13
Rot. Bonds

About 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile

3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (PubChem CID 84627265) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
PubChem CID84627265
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCc1ccc2c(c1C)N(C)C(C)C(C#N)S2
InChIInChI=1S/C13H16N2S/c1-8-5-6-11-13(9(8)2)15(4)10(3)12(7-14)16-11/h5-6,10,12H,1-4H3
InChIKeySXABEMNKZCJJNW-UHFFFAOYSA-N
XLogP3.13
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
CID 84623107
5-methoxy-3,4,8-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
CID 84633219
5-chloro-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
CID 84634823
7-fluoro-3,4-dimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
CID 84624102
3,4,5-trimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
CID 84619882
(3,4,5,6-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)methanamine
CID 84640902
3-(4,5,6-trimethyl-2,3-dihydro-1,4-benzothiazin-3-yl)propanoic acid
CID 84639990
2-(5-bromo-3,4,7-trimethyl-2,3-dihydro-1,4-benzothiazin-2-yl)acetonitrile
CID 84645399
3,4,5,7-tetramethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2-carbonitrile
CID 84639503
2,3,6-trimethylaniline
CID 11958947
3,4-dimethyl-5-(4-methylphenyl)-1,3-thiazolidin-2-one
CID 68742071
2-formyl-3,4-dimethylbenzonitrile
CID 89039539

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (CID 84627265) is 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is Cc1ccc2c(c1C)N(C)C(C)C(C#N)S2.
What is the InChIKey of 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The InChIKey is SXABEMNKZCJJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-8-5-6-11-13(9(8)2)15(4)10(3)12(7-14)16-11/h5-6,10,12H,1-4H3.
What are the key properties of 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile has a molecular weight of 232.35 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetramethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84627265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).