2,5-dibromo-3,4-di(icosoxy)thiophene

C44H82Br2O2S — CID 141270733

IUPAC2,5-dibromo-3,4-di(icosoxy)thiophene
SMILESCCCCCCCCCCCCCCCCCCCCOc1c(Br)sc(Br)c1OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H82Br2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-41-42(44(46)49-43(41)45)48-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKeyRHYFIHQOCZMGOQ-UHFFFAOYSA-N
MW835.01 g/mol
LogP18.11
Rot. Bonds40

About 2,5-dibromo-3,4-di(icosoxy)thiophene

2,5-dibromo-3,4-di(icosoxy)thiophene (PubChem CID 141270733) has the molecular formula C44H82Br2O2S and a molecular weight of 835.01 g/mol. Its IUPAC name is 2,5-dibromo-3,4-di(icosoxy)thiophene.

Molecular Properties

Compound Name2,5-dibromo-3,4-di(icosoxy)thiophene
PubChem CID141270733
Molecular FormulaC44H82Br2O2S
Molecular Weight835.01 g/mol
Exact Mass832.44
IUPAC Name2,5-dibromo-3,4-di(icosoxy)thiophene
SMILESCCCCCCCCCCCCCCCCCCCCOc1c(Br)sc(Br)c1OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H82Br2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-41-42(44(46)49-43(41)45)48-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKeyRHYFIHQOCZMGOQ-UHFFFAOYSA-N
XLogP18.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 518.11
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

1,3-dibromo-2-hexoxybenzene
CID 101293505
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
[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol
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2-bromo-5-dodecoxythiophene
CID 151403280
3,7-dibromo-2,8-dioctoxydibenzothiophene
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1,2,3,4,5-pentachloro-6-octoxybenzene
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3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581
4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole
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1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2,3-dihexoxy-1,4-diiodobenzene
CID 24814249
1,5-dibromo-2,4-dimethoxy-3-pentoxybenzene
CID 91468170

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3,4-di(icosoxy)thiophene?
The IUPAC name of 2,5-dibromo-3,4-di(icosoxy)thiophene (CID 141270733) is 2,5-dibromo-3,4-di(icosoxy)thiophene.
What is the SMILES notation for 2,5-dibromo-3,4-di(icosoxy)thiophene?
The canonical SMILES for 2,5-dibromo-3,4-di(icosoxy)thiophene is CCCCCCCCCCCCCCCCCCCCOc1c(Br)sc(Br)c1OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2,5-dibromo-3,4-di(icosoxy)thiophene?
The InChIKey is RHYFIHQOCZMGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82Br2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-47-41-42(44(46)49-43(41)45)48-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3.
What are the key properties of 2,5-dibromo-3,4-di(icosoxy)thiophene?
2,5-dibromo-3,4-di(icosoxy)thiophene has a molecular weight of 835.01 g/mol, XLogP of 18.11, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3,4-di(icosoxy)thiophene is sourced from PubChem (CID 141270733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).