2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile

C13H16N2O2S — CID 84639494

IUPAC2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile
SMILESCc1cccc2c1N(C)C(C)C(CC#N)S2(=O)=O
InChIInChI=1S/C13H16N2O2S/c1-9-5-4-6-12-13(9)15(3)10(2)11(7-8-14)18(12,16)17/h4-6,10-11H,7H2,1-3H3
InChIKeyBTLHLXCDRMQUNB-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.89
Rot. Bonds1

About 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile

2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile (PubChem CID 84639494) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile
PubChem CID84639494
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile
SMILESCc1cccc2c1N(C)C(C)C(CC#N)S2(=O)=O
InChIInChI=1S/C13H16N2O2S/c1-9-5-4-6-12-13(9)15(3)10(2)11(7-8-14)18(12,16)17/h4-6,10-11H,7H2,1-3H3
InChIKeyBTLHLXCDRMQUNB-UHFFFAOYSA-N
XLogP1.89
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile?
The IUPAC name of 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile (CID 84639494) is 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile.
What is the SMILES notation for 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile?
The canonical SMILES for 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile is Cc1cccc2c1N(C)C(C)C(CC#N)S2(=O)=O.
What is the InChIKey of 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile?
The InChIKey is BTLHLXCDRMQUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9-5-4-6-12-13(9)15(3)10(2)11(7-8-14)18(12,16)17/h4-6,10-11H,7H2,1-3H3.
What are the key properties of 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile?
2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-2-yl)acetonitrile is sourced from PubChem (CID 84639494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).