3,7-dibromo-2,8-dioctoxydibenzothiophene

C28H38Br2O2S — CID 59835956

IUPAC3,7-dibromo-2,8-dioctoxydibenzothiophene
SMILESCCCCCCCCOc1cc2c(cc1Br)sc1cc(Br)c(OCCCCCCCC)cc12
InChIInChI=1S/C28H38Br2O2S/c1-3-5-7-9-11-13-15-31-25-17-21-22-18-26(32-16-14-12-10-8-6-4-2)24(30)20-28(22)33-27(21)19-23(25)29/h17-20H,3-16H2,1-2H3
InChIKeyMJHXBIKPCCIAKM-UHFFFAOYSA-N
MW598.49 g/mol
LogP11.06
Rot. Bonds16

About 3,7-dibromo-2,8-dioctoxydibenzothiophene

3,7-dibromo-2,8-dioctoxydibenzothiophene (PubChem CID 59835956) has the molecular formula C28H38Br2O2S and a molecular weight of 598.49 g/mol. Its IUPAC name is 3,7-dibromo-2,8-dioctoxydibenzothiophene.

Molecular Properties

Compound Name3,7-dibromo-2,8-dioctoxydibenzothiophene
PubChem CID59835956
Molecular FormulaC28H38Br2O2S
Molecular Weight598.49 g/mol
Exact Mass596.10
IUPAC Name3,7-dibromo-2,8-dioctoxydibenzothiophene
SMILESCCCCCCCCOc1cc2c(cc1Br)sc1cc(Br)c(OCCCCCCCC)cc12
InChIInChI=1S/C28H38Br2O2S/c1-3-5-7-9-11-13-15-31-25-17-21-22-18-26(32-16-14-12-10-8-6-4-2)24(30)20-28(22)33-27(21)19-23(25)29/h17-20H,3-16H2,1-2H3
InChIKeyMJHXBIKPCCIAKM-UHFFFAOYSA-N
XLogP11.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.49
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 88922830
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CID 161271933
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,4-dibromo-1-octoxybenzene
CID 101293529
1,2,4-tribromo-5-butoxybenzene
CID 101293487
7,8,13,14,25,26,31,32-octadodecoxy-18,36-dithianonacyclo[19.15.0.03,19.04,17.05,10.011,16.022,35.023,28.029,34]hexatriaconta-1(21),2,4(17),5,7,9,11,13,15,19,22(35),23,25,27,29,31,33-heptadecaene
CID 101479939
3,6-dibromo-2,7-dioctoxy-9H-thioxanthene
CID 58849598

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-2,8-dioctoxydibenzothiophene?
The IUPAC name of 3,7-dibromo-2,8-dioctoxydibenzothiophene (CID 59835956) is 3,7-dibromo-2,8-dioctoxydibenzothiophene.
What is the SMILES notation for 3,7-dibromo-2,8-dioctoxydibenzothiophene?
The canonical SMILES for 3,7-dibromo-2,8-dioctoxydibenzothiophene is CCCCCCCCOc1cc2c(cc1Br)sc1cc(Br)c(OCCCCCCCC)cc12.
What is the InChIKey of 3,7-dibromo-2,8-dioctoxydibenzothiophene?
The InChIKey is MJHXBIKPCCIAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Br2O2S/c1-3-5-7-9-11-13-15-31-25-17-21-22-18-26(32-16-14-12-10-8-6-4-2)24(30)20-28(22)33-27(21)19-23(25)29/h17-20H,3-16H2,1-2H3.
What are the key properties of 3,7-dibromo-2,8-dioctoxydibenzothiophene?
3,7-dibromo-2,8-dioctoxydibenzothiophene has a molecular weight of 598.49 g/mol, XLogP of 11.06, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-2,8-dioctoxydibenzothiophene is sourced from PubChem (CID 59835956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).