3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide

C13H17NO3S — CID 6711649

IUPAC3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1ccc2c(c1)C=C(C(C)(C)C)NS2(=O)=O
InChIInChI=1S/C13H17NO3S/c1-13(2,3)12-8-9-7-10(17-4)5-6-11(9)18(15,16)14-12/h5-8,14H,1-4H3
InChIKeyAHZHQTOOJVAMJU-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.37
Rot. Bonds1

About 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide

3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide (PubChem CID 6711649) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide.

Molecular Properties

Compound Name3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide
PubChem CID6711649
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide
SMILESCOc1ccc2c(c1)C=C(C(C)(C)C)NS2(=O)=O
InChIInChI=1S/C13H17NO3S/c1-13(2,3)12-8-9-7-10(17-4)5-6-11(9)18(15,16)14-12/h5-8,14H,1-4H3
InChIKeyAHZHQTOOJVAMJU-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide?
The IUPAC name of 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide (CID 6711649) is 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide.
What is the SMILES notation for 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide?
The canonical SMILES for 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide is COc1ccc2c(c1)C=C(C(C)(C)C)NS2(=O)=O.
What is the InChIKey of 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide?
The InChIKey is AHZHQTOOJVAMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-13(2,3)12-8-9-7-10(17-4)5-6-11(9)18(15,16)14-12/h5-8,14H,1-4H3.
What are the key properties of 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide?
3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide has a molecular weight of 267.35 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methoxy-2H-1λ6,2-benzothiazine 1,1-dioxide is sourced from PubChem (CID 6711649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).