6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide

C10H10Br2O4S — CID 10810162

IUPAC6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide
SMILESCOc1c(Br)c(Br)c(OC)c2c1COS(=O)C2
InChIInChI=1S/C10H10Br2O4S/c1-14-9-5-3-16-17(13)4-6(5)10(15-2)8(12)7(9)11/h3-4H2,1-2H3
InChIKeyQNTQWGIXWCCSIX-UHFFFAOYSA-N
MW386.06 g/mol
LogP2.92
Rot. Bonds2

About 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide

6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide (PubChem CID 10810162) has the molecular formula C10H10Br2O4S and a molecular weight of 386.06 g/mol. Its IUPAC name is 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide.

Molecular Properties

Compound Name6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide
PubChem CID10810162
Molecular FormulaC10H10Br2O4S
Molecular Weight386.06 g/mol
Exact Mass383.87
IUPAC Name6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide
SMILESCOc1c(Br)c(Br)c(OC)c2c1COS(=O)C2
InChIInChI=1S/C10H10Br2O4S/c1-14-9-5-3-16-17(13)4-6(5)10(15-2)8(12)7(9)11/h3-4H2,1-2H3
InChIKeyQNTQWGIXWCCSIX-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.06
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide?
The IUPAC name of 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide (CID 10810162) is 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide.
What is the SMILES notation for 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide?
The canonical SMILES for 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide is COc1c(Br)c(Br)c(OC)c2c1COS(=O)C2.
What is the InChIKey of 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide?
The InChIKey is QNTQWGIXWCCSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2O4S/c1-14-9-5-3-16-17(13)4-6(5)10(15-2)8(12)7(9)11/h3-4H2,1-2H3.
What are the key properties of 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide?
6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide has a molecular weight of 386.06 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-5,8-dimethoxy-1,4-dihydro-2,3λ4-benzoxathiine 3-oxide is sourced from PubChem (CID 10810162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).