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

C10H12BrNS — CID 84636914

IUPAC7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCCC1CNc2ccc(Br)cc2S1
InChIInChI=1S/C10H12BrNS/c1-2-8-6-12-9-4-3-7(11)5-10(9)13-8/h3-5,8,12H,2,6H2,1H3
InChIKeyWRIVRLADMZVGPS-UHFFFAOYSA-N
MW258.18 g/mol
LogP3.75
Rot. Bonds1

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

7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine (PubChem CID 84636914) has the molecular formula C10H12BrNS and a molecular weight of 258.18 g/mol. Its IUPAC name is 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine.

Molecular Properties

Compound Name7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine
PubChem CID84636914
Molecular FormulaC10H12BrNS
Molecular Weight258.18 g/mol
Exact Mass256.99
IUPAC Name7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine
SMILESCCC1CNc2ccc(Br)cc2S1
InChIInChI=1S/C10H12BrNS/c1-2-8-6-12-9-4-3-7(11)5-10(9)13-8/h3-5,8,12H,2,6H2,1H3
InChIKeyWRIVRLADMZVGPS-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine?
The IUPAC name of 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine (CID 84636914) is 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine.
What is the SMILES notation for 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine?
The canonical SMILES for 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine is CCC1CNc2ccc(Br)cc2S1.
What is the InChIKey of 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine?
The InChIKey is WRIVRLADMZVGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNS/c1-2-8-6-12-9-4-3-7(11)5-10(9)13-8/h3-5,8,12H,2,6H2,1H3.
What are the key properties of 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine?
7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine has a molecular weight of 258.18 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-ethyl-3,4-dihydro-2H-1,4-benzothiazine is sourced from PubChem (CID 84636914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).