2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine

C13H20N2O2S — CID 84640937

IUPAC2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
SMILESCc1cc2c(cc1C)S(=O)(=O)CCN2C(C)CN
InChIInChI=1S/C13H20N2O2S/c1-9-6-12-13(7-10(9)2)18(16,17)5-4-15(12)11(3)8-14/h6-7,11H,4-5,8,14H2,1-3H3
InChIKeyVMLXYIHKMGFYOP-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.24
Rot. Bonds2

About 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine

2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine (PubChem CID 84640937) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine.

Molecular Properties

Compound Name2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
PubChem CID84640937
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine
SMILESCc1cc2c(cc1C)S(=O)(=O)CCN2C(C)CN
InChIInChI=1S/C13H20N2O2S/c1-9-6-12-13(7-10(9)2)18(16,17)5-4-15(12)11(3)8-14/h6-7,11H,4-5,8,14H2,1-3H3
InChIKeyVMLXYIHKMGFYOP-UHFFFAOYSA-N
XLogP1.24
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The IUPAC name of 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine (CID 84640937) is 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine.
What is the SMILES notation for 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The canonical SMILES for 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine is Cc1cc2c(cc1C)S(=O)(=O)CCN2C(C)CN.
What is the InChIKey of 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
The InChIKey is VMLXYIHKMGFYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9-6-12-13(7-10(9)2)18(16,17)5-4-15(12)11(3)8-14/h6-7,11H,4-5,8,14H2,1-3H3.
What are the key properties of 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine?
2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine has a molecular weight of 268.38 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)propan-1-amine is sourced from PubChem (CID 84640937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).