7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide

C8H8BrNO2S — CID 166137935

IUPAC7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide
SMILESO=S1NCCOc2cc(Br)ccc21
InChIInChI=1S/C8H8BrNO2S/c9-6-1-2-8-7(5-6)12-4-3-10-13(8)11/h1-2,5,10H,3-4H2
InChIKeyUWENZDUXWQCDMG-UHFFFAOYSA-N
MW262.13 g/mol
LogP1.45
Rot. Bonds

About 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide

7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide (PubChem CID 166137935) has the molecular formula C8H8BrNO2S and a molecular weight of 262.13 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide
PubChem CID166137935
Molecular FormulaC8H8BrNO2S
Molecular Weight262.13 g/mol
Exact Mass260.95
IUPAC Name7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide
SMILESO=S1NCCOc2cc(Br)ccc21
InChIInChI=1S/C8H8BrNO2S/c9-6-1-2-8-7(5-6)12-4-3-10-13(8)11/h1-2,5,10H,3-4H2
InChIKeyUWENZDUXWQCDMG-UHFFFAOYSA-N
XLogP1.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.13
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 56965755
7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 68868465
7'-bromospiro[1,3-dioxolane-2,4'-2,3-dihydrochromene]
CID 18996063
7-bromo-5-methylidene-3,4-dihydro-2H-1,4-benzoxazepine
CID 144504371
7-bromospiro[2,3-dihydrochromene-4,3'-pyrrolidine]
CID 82625303
11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
CID 6420336
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
CID 137498464
11-bromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 2724769
6-bromospiro[2,3-dihydrochromene-4,3'-pyrrolidine]
CID 82625302
8-bromo-4-methyl-2,3-dihydro-1,4-benzoxazepin-5-one
CID 83853392
(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 82249490
9-bromo-5,6-dihydro-3H-pyrazolo[1,5-d][1,4]benzoxazepin-2-one
CID 146267156

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide?
The IUPAC name of 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide (CID 166137935) is 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide is O=S1NCCOc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide?
The InChIKey is UWENZDUXWQCDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2S/c9-6-1-2-8-7(5-6)12-4-3-10-13(8)11/h1-2,5,10H,3-4H2.
What are the key properties of 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide?
7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide has a molecular weight of 262.13 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide is sourced from PubChem (CID 166137935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).