2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene

C27H30S2 — CID 130318443

IUPAC2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
SMILESCCCCCCCCc1ccc(-c2cc3sc(-c4ccc(C)cc4)cc3s2)cc1
InChIInChI=1S/C27H30S2/c1-3-4-5-6-7-8-9-21-12-16-23(17-13-21)25-19-27-26(29-25)18-24(28-27)22-14-10-20(2)11-15-22/h10-19H,3-9H2,1-2H3
InChIKeyWOFSIRKXUBXSCJ-UHFFFAOYSA-N
MW418.67 g/mol
LogP9.51
Rot. Bonds9

About 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene

2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene (PubChem CID 130318443) has the molecular formula C27H30S2 and a molecular weight of 418.67 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
PubChem CID130318443
Molecular FormulaC27H30S2
Molecular Weight418.67 g/mol
Exact Mass418.18
IUPAC Name2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
SMILESCCCCCCCCc1ccc(-c2cc3sc(-c4ccc(C)cc4)cc3s2)cc1
InChIInChI=1S/C27H30S2/c1-3-4-5-6-7-8-9-21-12-16-23(17-13-21)25-19-27-26(29-25)18-24(28-27)22-14-10-20(2)11-15-22/h10-19H,3-9H2,1-2H3
InChIKeyWOFSIRKXUBXSCJ-UHFFFAOYSA-N
XLogP9.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 59.51
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-methyl-4-octylbenzene
CID 11052746
2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
1-hexyl-4-methylbenzene;toluene
CID 173071388
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
2-methyl-6-(4-octylphenyl)naphthalene
CID 59917182
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene?
The IUPAC name of 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene (CID 130318443) is 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene.
What is the SMILES notation for 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene?
The canonical SMILES for 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene is CCCCCCCCc1ccc(-c2cc3sc(-c4ccc(C)cc4)cc3s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene?
The InChIKey is WOFSIRKXUBXSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30S2/c1-3-4-5-6-7-8-9-21-12-16-23(17-13-21)25-19-27-26(29-25)18-24(28-27)22-14-10-20(2)11-15-22/h10-19H,3-9H2,1-2H3.
What are the key properties of 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene?
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene has a molecular weight of 418.67 g/mol, XLogP of 9.51, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene is sourced from PubChem (CID 130318443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).