3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine

C11H15NO2S2 — CID 84636683

IUPAC3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCCC1CSc2cc(S(C)(=O)=O)ccc2N1
InChIInChI=1S/C11H15NO2S2/c1-3-8-7-15-11-6-9(16(2,13)14)4-5-10(11)12-8/h4-6,8,12H,3,7H2,1-2H3
InChIKeyZGASAYSBJXULJU-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.39
Rot. Bonds2

About 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine

3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 84636683) has the molecular formula C11H15NO2S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID84636683
Molecular FormulaC11H15NO2S2
Molecular Weight257.38 g/mol
Exact Mass257.05
IUPAC Name3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCCC1CSc2cc(S(C)(=O)=O)ccc2N1
InChIInChI=1S/C11H15NO2S2/c1-3-8-7-15-11-6-9(16(2,13)14)4-5-10(11)12-8/h4-6,8,12H,3,7H2,1-2H3
InChIKeyZGASAYSBJXULJU-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine (CID 84636683) is 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine is CCC1CSc2cc(S(C)(=O)=O)ccc2N1.
What is the InChIKey of 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is ZGASAYSBJXULJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S2/c1-3-8-7-15-11-6-9(16(2,13)14)4-5-10(11)12-8/h4-6,8,12H,3,7H2,1-2H3.
What are the key properties of 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine?
3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 257.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methylsulfonyl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 84636683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).