2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene

C62H108O6S — CID 58849567

IUPAC2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(OCCCCCCCC)c2c(sc3c(OCCCCCCCC)c(C)c(C)c(OCCCCCCCC)c32)c1OCCCCCCCC
InChIInChI=1S/C62H108O6S/c1-9-15-21-27-33-39-45-63-55-51(7)52(8)56(64-46-40-34-28-22-16-10-2)61-53(55)54-57(65-47-41-35-29-23-17-11-3)58(66-48-42-36-30-24-18-12-4)59(67-49-43-37-31-25-19-13-5)60(62(54)69-61)68-50-44-38-32-26-20-14-6/h9-50H2,1-8H3
InChIKeyBCNDQPWQGUESKF-UHFFFAOYSA-N
MW981.61 g/mol
LogP21.11
Rot. Bonds48

About 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene

2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene (PubChem CID 58849567) has the molecular formula C62H108O6S and a molecular weight of 981.61 g/mol. Its IUPAC name is 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene.

Molecular Properties

Compound Name2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene
PubChem CID58849567
Molecular FormulaC62H108O6S
Molecular Weight981.61 g/mol
Exact Mass980.79
IUPAC Name2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene
SMILESCCCCCCCCOc1c(OCCCCCCCC)c(OCCCCCCCC)c2c(sc3c(OCCCCCCCC)c(C)c(C)c(OCCCCCCCC)c32)c1OCCCCCCCC
InChIInChI=1S/C62H108O6S/c1-9-15-21-27-33-39-45-63-55-51(7)52(8)56(64-46-40-34-28-22-16-10-2)61-53(55)54-57(65-47-41-35-29-23-17-11-3)58(66-48-42-36-30-24-18-12-4)59(67-49-43-37-31-25-19-13-5)60(62(54)69-61)68-50-44-38-32-26-20-14-6/h9-50H2,1-8H3
InChIKeyBCNDQPWQGUESKF-UHFFFAOYSA-N
XLogP21.11
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.61
LogP ≤ 521.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
3,4-diheptoxy-5,6-dimethylbenzene-1,2-diol
CID 154435022
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
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 122234142
3-decoxy-2,4,5-trimethylthiophene;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 54484872
[3,4-didodecoxy-5-(hydroxymethyl)thiophen-2-yl]methanol
CID 102048537
2-(3-dodecoxy-4-fluoro-5-methylthiophen-2-yl)-4-fluoro-3,5-dimethylthiophene
CID 58434911
6,11,20,25,34,39-hexakis-decoxy-5,7,10,12,19,21,24,26,33,35,38,40-dodecafluorotridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9(14),10,12,15,17,19,21,23,25,27,29,31(36),32,34,37,39,41-henicosaene
CID 101373436

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene?
The IUPAC name of 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene (CID 58849567) is 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene.
What is the SMILES notation for 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene?
The canonical SMILES for 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene is CCCCCCCCOc1c(OCCCCCCCC)c(OCCCCCCCC)c2c(sc3c(OCCCCCCCC)c(C)c(C)c(OCCCCCCCC)c32)c1OCCCCCCCC.
What is the InChIKey of 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene?
The InChIKey is BCNDQPWQGUESKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H108O6S/c1-9-15-21-27-33-39-45-63-55-51(7)52(8)56(64-46-40-34-28-22-16-10-2)61-53(55)54-57(65-47-41-35-29-23-17-11-3)58(66-48-42-36-30-24-18-12-4)59(67-49-43-37-31-25-19-13-5)60(62(54)69-61)68-50-44-38-32-26-20-14-6/h9-50H2,1-8H3.
What are the key properties of 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene?
2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene has a molecular weight of 981.61 g/mol, XLogP of 21.11, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene is sourced from PubChem (CID 58849567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).