2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide

C12H15BrN2O4S — CID 128837506

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCN1CCN(Cc2cc3c(cc2Br)OCCO3)S1(=O)=O
InChIInChI=1S/C12H15BrN2O4S/c1-14-2-3-15(20(14,16)17)8-9-6-11-12(7-10(9)13)19-5-4-18-11/h6-7H,2-5,8H2,1H3
InChIKeyXYIVNSOUUXFGTJ-UHFFFAOYSA-N
MW363.23 g/mol
LogP1.21
Rot. Bonds2

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide (PubChem CID 128837506) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
PubChem CID128837506
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide
SMILESCN1CCN(Cc2cc3c(cc2Br)OCCO3)S1(=O)=O
InChIInChI=1S/C12H15BrN2O4S/c1-14-2-3-15(20(14,16)17)8-9-6-11-12(7-10(9)13)19-5-4-18-11/h6-7H,2-5,8H2,1H3
InChIKeyXYIVNSOUUXFGTJ-UHFFFAOYSA-N
XLogP1.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide (CID 128837506) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide is CN1CCN(Cc2cc3c(cc2Br)OCCO3)S1(=O)=O.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
The InChIKey is XYIVNSOUUXFGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c1-14-2-3-15(20(14,16)17)8-9-6-11-12(7-10(9)13)19-5-4-18-11/h6-7H,2-5,8H2,1H3.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide has a molecular weight of 363.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-methyl-1,2,5-thiadiazolidine 1,1-dioxide is sourced from PubChem (CID 128837506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).