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

C13H10BrNO2S2 — CID 57397392

IUPAC9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO2S2/c1-9-2-7-12-13(8-9)19(16,17)15-18(12)11-5-3-10(14)4-6-11/h2-8H,1H3
InChIKeySIFBEIJCZLHUQX-UHFFFAOYSA-N
MW356.27 g/mol
LogP3.68
Rot. Bonds1

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

9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide (PubChem CID 57397392) has the molecular formula C13H10BrNO2S2 and a molecular weight of 356.27 g/mol. Its IUPAC name is 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide.

Molecular Properties

Compound Name9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
PubChem CID57397392
Molecular FormulaC13H10BrNO2S2
Molecular Weight356.27 g/mol
Exact Mass354.93
IUPAC Name9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide
SMILESCc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIInChI=1S/C13H10BrNO2S2/c1-9-2-7-12-13(8-9)19(16,17)15-18(12)11-5-3-10(14)4-6-11/h2-8H,1H3
InChIKeySIFBEIJCZLHUQX-UHFFFAOYSA-N
XLogP3.68
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The IUPAC name of 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide (CID 57397392) is 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide.
What is the SMILES notation for 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The canonical SMILES for 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide is Cc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1.
What is the InChIKey of 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
The InChIKey is SIFBEIJCZLHUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S2/c1-9-2-7-12-13(8-9)19(16,17)15-18(12)11-5-3-10(14)4-6-11/h2-8H,1H3.
What are the key properties of 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide?
9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide has a molecular weight of 356.27 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-bromophenyl)-4-methyl-7λ6,9λ4-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,8-tetraene 7,7-dioxide is sourced from PubChem (CID 57397392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).