7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide

C11H7BrN2O2S2 — CID 23546055

IUPAC7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide
SMILESO=S1(=O)N=S(c2ccc(Br)cc2)c2ccncc21
InChIInChI=1S/C11H7BrN2O2S2/c12-8-1-3-9(4-2-8)17-10-5-6-13-7-11(10)18(15,16)14-17/h1-7H
InChIKeyUHNMDZJZAUMGNI-UHFFFAOYSA-N
MW343.23 g/mol
LogP2.77
Rot. Bonds1

About 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide

7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide (PubChem CID 23546055) has the molecular formula C11H7BrN2O2S2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide.

Molecular Properties

Compound Name7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide
PubChem CID23546055
Molecular FormulaC11H7BrN2O2S2
Molecular Weight343.23 g/mol
Exact Mass341.91
IUPAC Name7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide
SMILESO=S1(=O)N=S(c2ccc(Br)cc2)c2ccncc21
InChIInChI=1S/C11H7BrN2O2S2/c12-8-1-3-9(4-2-8)17-10-5-6-13-7-11(10)18(15,16)14-17/h1-7H
InChIKeyUHNMDZJZAUMGNI-UHFFFAOYSA-N
XLogP2.77
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide?
The IUPAC name of 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide (CID 23546055) is 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide.
What is the SMILES notation for 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide?
The canonical SMILES for 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide is O=S1(=O)N=S(c2ccc(Br)cc2)c2ccncc21.
What is the InChIKey of 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide?
The InChIKey is UHNMDZJZAUMGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN2O2S2/c12-8-1-3-9(4-2-8)17-10-5-6-13-7-11(10)18(15,16)14-17/h1-7H.
What are the key properties of 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide?
7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide has a molecular weight of 343.23 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-7λ4,9λ6-dithia-3,8-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene 9,9-dioxide is sourced from PubChem (CID 23546055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).