3,7-dimethyl-1,9-dioctoxydibenzothiophene

C30H44O2S — CID 58849537

IUPAC3,7-dimethyl-1,9-dioctoxydibenzothiophene
SMILESCCCCCCCCOc1cc(C)cc2sc3cc(C)cc(OCCCCCCCC)c3c12
InChIInChI=1S/C30H44O2S/c1-5-7-9-11-13-15-17-31-25-19-23(3)21-27-29(25)30-26(20-24(4)22-28(30)33-27)32-18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3
InChIKeyUBNFSHFZWYNERX-UHFFFAOYSA-N
MW468.75 g/mol
LogP10.15
Rot. Bonds16

About 3,7-dimethyl-1,9-dioctoxydibenzothiophene

3,7-dimethyl-1,9-dioctoxydibenzothiophene (PubChem CID 58849537) has the molecular formula C30H44O2S and a molecular weight of 468.75 g/mol. Its IUPAC name is 3,7-dimethyl-1,9-dioctoxydibenzothiophene.

Molecular Properties

Compound Name3,7-dimethyl-1,9-dioctoxydibenzothiophene
PubChem CID58849537
Molecular FormulaC30H44O2S
Molecular Weight468.75 g/mol
Exact Mass468.31
IUPAC Name3,7-dimethyl-1,9-dioctoxydibenzothiophene
SMILESCCCCCCCCOc1cc(C)cc2sc3cc(C)cc(OCCCCCCCC)c3c12
InChIInChI=1S/C30H44O2S/c1-5-7-9-11-13-15-17-31-25-19-23(3)21-27-29(25)30-26(20-24(4)22-28(30)33-27)32-18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3
InChIKeyUBNFSHFZWYNERX-UHFFFAOYSA-N
XLogP10.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 510.15
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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1,4-diheptoxy-2,5-dimethylbenzene
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3,4,7-trimethyl-5-octoxychromen-2-one
CID 88782529
3,7-dibromo-2,8-dioctoxydibenzothiophene
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CID 59184214
4-methyl-2-tetradecoxyphenol
CID 19014152
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
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
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CID 86203884

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1,9-dioctoxydibenzothiophene?
The IUPAC name of 3,7-dimethyl-1,9-dioctoxydibenzothiophene (CID 58849537) is 3,7-dimethyl-1,9-dioctoxydibenzothiophene.
What is the SMILES notation for 3,7-dimethyl-1,9-dioctoxydibenzothiophene?
The canonical SMILES for 3,7-dimethyl-1,9-dioctoxydibenzothiophene is CCCCCCCCOc1cc(C)cc2sc3cc(C)cc(OCCCCCCCC)c3c12.
What is the InChIKey of 3,7-dimethyl-1,9-dioctoxydibenzothiophene?
The InChIKey is UBNFSHFZWYNERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O2S/c1-5-7-9-11-13-15-17-31-25-19-23(3)21-27-29(25)30-26(20-24(4)22-28(30)33-27)32-18-16-14-12-10-8-6-2/h19-22H,5-18H2,1-4H3.
What are the key properties of 3,7-dimethyl-1,9-dioctoxydibenzothiophene?
3,7-dimethyl-1,9-dioctoxydibenzothiophene has a molecular weight of 468.75 g/mol, XLogP of 10.15, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1,9-dioctoxydibenzothiophene is sourced from PubChem (CID 58849537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).