5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

C12H17NO3S — CID 84635730

IUPAC5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCOc1cccc2c1NCC(C(C)C)S2(=O)=O
InChIInChI=1S/C12H17NO3S/c1-8(2)11-7-13-12-9(16-3)5-4-6-10(12)17(11,14)15/h4-6,8,11,13H,7H2,1-3H3
InChIKeyFVWFJQHQABGLJZ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.92
Rot. Bonds2

About 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide

5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (PubChem CID 84635730) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
PubChem CID84635730
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
SMILESCOc1cccc2c1NCC(C(C)C)S2(=O)=O
InChIInChI=1S/C12H17NO3S/c1-8(2)11-7-13-12-9(16-3)5-4-6-10(12)17(11,14)15/h4-6,8,11,13H,7H2,1-3H3
InChIKeyFVWFJQHQABGLJZ-UHFFFAOYSA-N
XLogP1.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The IUPAC name of 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide (CID 84635730) is 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide.
What is the SMILES notation for 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The canonical SMILES for 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is COc1cccc2c1NCC(C(C)C)S2(=O)=O.
What is the InChIKey of 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
The InChIKey is FVWFJQHQABGLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)11-7-13-12-9(16-3)5-4-6-10(12)17(11,14)15/h4-6,8,11,13H,7H2,1-3H3.
What are the key properties of 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide?
5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide has a molecular weight of 255.34 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide is sourced from PubChem (CID 84635730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).