2,5-dioctylthieno[3,2-b]thiophene

C22H36S2 — CID 139270896

IUPAC2,5-dioctylthieno[3,2-b]thiophene
SMILESCCCCCCCCc1cc2sc(CCCCCCCC)cc2s1
InChIInChI=1S/C22H36S2/c1-3-5-7-9-11-13-15-19-17-21-22(23-19)18-20(24-21)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyFADMUUZWZGWNSA-UHFFFAOYSA-N
MW364.66 g/mol
LogP8.77
Rot. Bonds14

About 2,5-dioctylthieno[3,2-b]thiophene

2,5-dioctylthieno[3,2-b]thiophene (PubChem CID 139270896) has the molecular formula C22H36S2 and a molecular weight of 364.66 g/mol. Its IUPAC name is 2,5-dioctylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name2,5-dioctylthieno[3,2-b]thiophene
PubChem CID139270896
Molecular FormulaC22H36S2
Molecular Weight364.66 g/mol
Exact Mass364.23
IUPAC Name2,5-dioctylthieno[3,2-b]thiophene
SMILESCCCCCCCCc1cc2sc(CCCCCCCC)cc2s1
InChIInChI=1S/C22H36S2/c1-3-5-7-9-11-13-15-19-17-21-22(23-19)18-20(24-21)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyFADMUUZWZGWNSA-UHFFFAOYSA-N
XLogP8.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 58.77
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

5-ethenyl-2-hexylthieno[3,2-b]thiophene
CID 141281764
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
5-ethynyl-2-pentylthieno[3,2-b]thiophene
CID 141472920
2-heptyl-5-hexan-2-ylthieno[3,2-b]thiophene
CID 173421142
5-pentyl-2-(2-pentylthieno[3,2-b]thiophen-5-yl)pyrimidine
CID 70491130
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
2,5-diheptylthiophene
CID 607114
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
6,17-dioctyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 70836998
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
6,18-di(undecyl)-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 58411074
6,18-didecyl-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 58411235

Frequently Asked Questions

What is the IUPAC name of 2,5-dioctylthieno[3,2-b]thiophene?
The IUPAC name of 2,5-dioctylthieno[3,2-b]thiophene (CID 139270896) is 2,5-dioctylthieno[3,2-b]thiophene.
What is the SMILES notation for 2,5-dioctylthieno[3,2-b]thiophene?
The canonical SMILES for 2,5-dioctylthieno[3,2-b]thiophene is CCCCCCCCc1cc2sc(CCCCCCCC)cc2s1.
What is the InChIKey of 2,5-dioctylthieno[3,2-b]thiophene?
The InChIKey is FADMUUZWZGWNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36S2/c1-3-5-7-9-11-13-15-19-17-21-22(23-19)18-20(24-21)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 2,5-dioctylthieno[3,2-b]thiophene?
2,5-dioctylthieno[3,2-b]thiophene has a molecular weight of 364.66 g/mol, XLogP of 8.77, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioctylthieno[3,2-b]thiophene is sourced from PubChem (CID 139270896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).