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

C8H8BrNO3S — CID 68868465

IUPAC7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCCOc2cc(Br)ccc21
InChIInChI=1S/C8H8BrNO3S/c9-6-1-2-8-7(5-6)13-4-3-10-14(8,11)12/h1-2,5,10H,3-4H2
InChIKeyWCHYVDBLRKHINH-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.12
Rot. Bonds

About 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide

7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (PubChem CID 68868465) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
PubChem CID68868465
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC Name7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
SMILESO=S1(=O)NCCOc2cc(Br)ccc21
InChIInChI=1S/C8H8BrNO3S/c9-6-1-2-8-7(5-6)13-4-3-10-14(8,11)12/h1-2,5,10H,3-4H2
InChIKeyWCHYVDBLRKHINH-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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Related Compounds

8-chloro-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 137386857
7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 56965755
7-bromo-3,4-dihydro-2H-5,1λ4,2-benzoxathiazepine 1-oxide
CID 166137935
6-bromo-4-cyclopropyl-2,3-dihydro-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 44608189
7-bromo-5-methylidene-3,4-dihydro-2H-1,4-benzoxazepine
CID 144504371
6-bromo-3,3-dideuterio-2H-1,2-benzothiazole 1,1-dioxide
CID 168795409
6-[bromo-(4-bromophenyl)methyl]-3,4-dihydro-2H-chromene
CID 63444189
11,25-dichloro-15,18,21-trioxa-2λ6,8λ6-dithia-3,7-diazatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene 2,2,8,8-tetraoxide
CID 102596232
3-[(1,1-dioxo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepin-8-yl)oxy]benzoic acid
CID 66791293
8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide
CID 135135600
8-[2-(3,5-dimethylphenyl)pyrazol-3-yl]-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 167759178
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The IUPAC name of 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide (CID 68868465) is 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The canonical SMILES for 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is O=S1(=O)NCCOc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
The InChIKey is WCHYVDBLRKHINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c9-6-1-2-8-7(5-6)13-4-3-10-14(8,11)12/h1-2,5,10H,3-4H2.
What are the key properties of 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide?
7-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 7-bromo-3,4-dihydro-2H-5,1λ6,2-benzoxathiazepine 1,1-dioxide is sourced from PubChem (CID 68868465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).