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

C12H14N2S — CID 84623107

IUPAC3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCc1cccc2c1N(C)C(C)C(C#N)S2
InChIInChI=1S/C12H14N2S/c1-8-5-4-6-10-12(8)14(3)9(2)11(7-13)15-10/h4-6,9,11H,1-3H3
InChIKeyZQNBCMSPMVIPRS-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.82
Rot. Bonds

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

3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (PubChem CID 84623107) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
PubChem CID84623107
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile
SMILESCc1cccc2c1N(C)C(C)C(C#N)S2
InChIInChI=1S/C12H14N2S/c1-8-5-4-6-10-12(8)14(3)9(2)11(7-13)15-10/h4-6,9,11H,1-3H3
InChIKeyZQNBCMSPMVIPRS-UHFFFAOYSA-N
XLogP2.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile (CID 84623107) is 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is Cc1cccc2c1N(C)C(C)C(C#N)S2.
What is the InChIKey of 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
The InChIKey is ZQNBCMSPMVIPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-8-5-4-6-10-12(8)14(3)9(2)11(7-13)15-10/h4-6,9,11H,1-3H3.
What are the key properties of 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile?
3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile has a molecular weight of 218.32 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-2,3-dihydro-1,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 84623107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).