2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline

C26H18Br2N2S2 — CID 10121028

IUPAC2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline
SMILESBrc1cccc(SCc2nc3cc4ccccc4cc3nc2CSc2cccc(Br)c2)c1
InChIInChI=1S/C26H18Br2N2S2/c27-19-7-3-9-21(13-19)31-15-25-26(16-32-22-10-4-8-20(28)14-22)30-24-12-18-6-2-1-5-17(18)11-23(24)29-25/h1-14H,15-16H2
InChIKeyYFVBCFVVVUBIDN-UHFFFAOYSA-N
MW582.39 g/mol
LogP8.89
Rot. Bonds6

About 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline

2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline (PubChem CID 10121028) has the molecular formula C26H18Br2N2S2 and a molecular weight of 582.39 g/mol. Its IUPAC name is 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline.

Molecular Properties

Compound Name2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline
PubChem CID10121028
Molecular FormulaC26H18Br2N2S2
Molecular Weight582.39 g/mol
Exact Mass579.93
IUPAC Name2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline
SMILESBrc1cccc(SCc2nc3cc4ccccc4cc3nc2CSc2cccc(Br)c2)c1
InChIInChI=1S/C26H18Br2N2S2/c27-19-7-3-9-21(13-19)31-15-25-26(16-32-22-10-4-8-20(28)14-22)30-24-12-18-6-2-1-5-17(18)11-23(24)29-25/h1-14H,15-16H2
InChIKeyYFVBCFVVVUBIDN-UHFFFAOYSA-N
XLogP8.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.39
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromophenyl)sulfanylmethyl]quinolin-2-amine
CID 62804814
5-bromo-2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloropyrimidine
CID 66316000
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-fluoropyrimidine
CID 80550465
2-[(3-bromophenyl)sulfanylmethyl]-4,6-dichloro-5-iodopyrimidine
CID 66314964
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057
4-[(3-bromophenyl)sulfanylmethyl]aniline
CID 62805320
[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-trimethylsilane
CID 103438773
2-[(3-bromophenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 66161023
2-[(3-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142768
2-[(3-bromophenyl)sulfanylmethyl]-4-chloropyridine
CID 79245716
2-bromo-3-[(3-bromophenyl)sulfanylmethyl]aniline
CID 114048830
1-bromo-3-hydroxysulfanylbenzene
CID 142318531

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline?
The IUPAC name of 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline (CID 10121028) is 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline.
What is the SMILES notation for 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline?
The canonical SMILES for 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline is Brc1cccc(SCc2nc3cc4ccccc4cc3nc2CSc2cccc(Br)c2)c1.
What is the InChIKey of 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline?
The InChIKey is YFVBCFVVVUBIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Br2N2S2/c27-19-7-3-9-21(13-19)31-15-25-26(16-32-22-10-4-8-20(28)14-22)30-24-12-18-6-2-1-5-17(18)11-23(24)29-25/h1-14H,15-16H2.
What are the key properties of 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline?
2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline has a molecular weight of 582.39 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3-bromophenyl)sulfanylmethyl]benzo[g]quinoxaline is sourced from PubChem (CID 10121028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).