2,8-dibromo-1-hexoxydibenzothiophene

C18H18Br2OS — CID 141331169

IUPAC2,8-dibromo-1-hexoxydibenzothiophene
SMILESCCCCCCOc1c(Br)ccc2sc3ccc(Br)cc3c12
InChIInChI=1S/C18H18Br2OS/c1-2-3-4-5-10-21-18-14(20)7-9-16-17(18)13-11-12(19)6-8-15(13)22-16/h6-9,11H,2-5,10H2,1H3
InChIKeyGLXRPFGPFMITAS-UHFFFAOYSA-N
MW442.22 g/mol
LogP7.54
Rot. Bonds6

About 2,8-dibromo-1-hexoxydibenzothiophene

2,8-dibromo-1-hexoxydibenzothiophene (PubChem CID 141331169) has the molecular formula C18H18Br2OS and a molecular weight of 442.22 g/mol. Its IUPAC name is 2,8-dibromo-1-hexoxydibenzothiophene.

Molecular Properties

Compound Name2,8-dibromo-1-hexoxydibenzothiophene
PubChem CID141331169
Molecular FormulaC18H18Br2OS
Molecular Weight442.22 g/mol
Exact Mass439.94
IUPAC Name2,8-dibromo-1-hexoxydibenzothiophene
SMILESCCCCCCOc1c(Br)ccc2sc3ccc(Br)cc3c12
InChIInChI=1S/C18H18Br2OS/c1-2-3-4-5-10-21-18-14(20)7-9-16-17(18)13-11-12(19)6-8-15(13)22-16/h6-9,11H,2-5,10H2,1H3
InChIKeyGLXRPFGPFMITAS-UHFFFAOYSA-N
XLogP7.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.22
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-2-hexoxybenzene
CID 101293505
2,4-dibromo-1-heptoxybenzene
CID 101293515
2,8-dipentoxydibenzothiophene
CID 141427401
2,4-dibromo-1-octoxybenzene
CID 101293529
3,7-dibromo-2,8-dioctoxydibenzothiophene
CID 59835956
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 140901514
5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 122221662
1,4-dibromo-2-butoxybenzene
CID 69260452
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
5-bromo-2-hexoxyaniline
CID 28994958
6-bromo-1-(6-bromo-2-dodecoxynaphthalen-1-yl)-2-dodecoxynaphthalene
CID 102477251

Frequently Asked Questions

What is the IUPAC name of 2,8-dibromo-1-hexoxydibenzothiophene?
The IUPAC name of 2,8-dibromo-1-hexoxydibenzothiophene (CID 141331169) is 2,8-dibromo-1-hexoxydibenzothiophene.
What is the SMILES notation for 2,8-dibromo-1-hexoxydibenzothiophene?
The canonical SMILES for 2,8-dibromo-1-hexoxydibenzothiophene is CCCCCCOc1c(Br)ccc2sc3ccc(Br)cc3c12.
What is the InChIKey of 2,8-dibromo-1-hexoxydibenzothiophene?
The InChIKey is GLXRPFGPFMITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2OS/c1-2-3-4-5-10-21-18-14(20)7-9-16-17(18)13-11-12(19)6-8-15(13)22-16/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 2,8-dibromo-1-hexoxydibenzothiophene?
2,8-dibromo-1-hexoxydibenzothiophene has a molecular weight of 442.22 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dibromo-1-hexoxydibenzothiophene is sourced from PubChem (CID 141331169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).