3,7-dimethyl-4,6-dioctoxydibenzothiophene

C30H44O2S — CID 58849581

IUPAC3,7-dimethyl-4,6-dioctoxydibenzothiophene
SMILESCCCCCCCCOc1c(C)ccc2c1sc1c(OCCCCCCCC)c(C)ccc12
InChIInChI=1S/C30H44O2S/c1-5-7-9-11-13-15-21-31-27-23(3)17-19-25-26-20-18-24(4)28(30(26)33-29(25)27)32-22-16-14-12-10-8-6-2/h17-20H,5-16,21-22H2,1-4H3
InChIKeyNAILDKQXBOECFZ-UHFFFAOYSA-N
MW468.75 g/mol
LogP10.15
Rot. Bonds16

About 3,7-dimethyl-4,6-dioctoxydibenzothiophene

3,7-dimethyl-4,6-dioctoxydibenzothiophene (PubChem CID 58849581) has the molecular formula C30H44O2S and a molecular weight of 468.75 g/mol. Its IUPAC name is 3,7-dimethyl-4,6-dioctoxydibenzothiophene.

Molecular Properties

Compound Name3,7-dimethyl-4,6-dioctoxydibenzothiophene
PubChem CID58849581
Molecular FormulaC30H44O2S
Molecular Weight468.75 g/mol
Exact Mass468.31
IUPAC Name3,7-dimethyl-4,6-dioctoxydibenzothiophene
SMILESCCCCCCCCOc1c(C)ccc2c1sc1c(OCCCCCCCC)c(C)ccc12
InChIInChI=1S/C30H44O2S/c1-5-7-9-11-13-15-21-31-27-23(3)17-19-25-26-20-18-24(4)28(30(26)33-29(25)27)32-22-16-14-12-10-8-6-2/h17-20H,5-16,21-22H2,1-4H3
InChIKeyNAILDKQXBOECFZ-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

2-decoxy-1,3-dimethylbenzene
CID 83057478
2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene
CID 58849567
2-(1,5-didecoxy-6-methylnaphthalen-2-yl)-5-(5-methylthiophen-2-yl)thiophene
CID 121308594
3-butoxy-4,6-difluoro-7-hexoxydibenzothiophene
CID 118458309
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
CID 122213957
3,5,5,6,6,8-hexamethyl-4,7-dipentoxybenzo[c][1,2]benzodisiline
CID 59096246
9,10-dioctoxyanthracene
CID 21304201
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-4,6-dioctoxydibenzothiophene?
The IUPAC name of 3,7-dimethyl-4,6-dioctoxydibenzothiophene (CID 58849581) is 3,7-dimethyl-4,6-dioctoxydibenzothiophene.
What is the SMILES notation for 3,7-dimethyl-4,6-dioctoxydibenzothiophene?
The canonical SMILES for 3,7-dimethyl-4,6-dioctoxydibenzothiophene is CCCCCCCCOc1c(C)ccc2c1sc1c(OCCCCCCCC)c(C)ccc12.
What is the InChIKey of 3,7-dimethyl-4,6-dioctoxydibenzothiophene?
The InChIKey is NAILDKQXBOECFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O2S/c1-5-7-9-11-13-15-21-31-27-23(3)17-19-25-26-20-18-24(4)28(30(26)33-29(25)27)32-22-16-14-12-10-8-6-2/h17-20H,5-16,21-22H2,1-4H3.
What are the key properties of 3,7-dimethyl-4,6-dioctoxydibenzothiophene?
3,7-dimethyl-4,6-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-4,6-dioctoxydibenzothiophene is sourced from PubChem (CID 58849581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).