8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

C8H8BrNO3S — CID 66790134

IUPAC8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCCOc2ccc(Br)cc21
InChIInChI=1S/C8H8BrNO3S/c9-6-1-2-7-8(5-6)14(11,12)10-3-4-13-7/h1-2,5,10H,3-4H2
InChIKeyLASIMURTOVOHMC-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.12
Rot. Bonds

About 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 66790134) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID66790134
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Name8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCCOc2ccc(Br)cc21
InChIInChI=1S/C8H8BrNO3S/c9-6-1-2-7-8(5-6)14(11,12)10-3-4-13-7/h1-2,5,10H,3-4H2
InChIKeyLASIMURTOVOHMC-UHFFFAOYSA-N
XLogP1.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 66790134) is 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)NCCOc2ccc(Br)cc21.
What is the InChIKey of 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is LASIMURTOVOHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c9-6-1-2-7-8(5-6)14(11,12)10-3-4-13-7/h1-2,5,10H,3-4H2.
What are the key properties of 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide has a molecular weight of 278.13 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 66790134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).