5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene

C20H32S2 — CID 122397780

IUPAC5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
SMILESCCCCCCc1c(CC(CC)CCCC)sc2ccsc12
InChIInChI=1S/C20H32S2/c1-4-7-9-10-12-17-19(15-16(6-3)11-8-5-2)22-18-13-14-21-20(17)18/h13-14,16H,4-12,15H2,1-3H3
InChIKeyLWJAAEWYDBHSPH-UHFFFAOYSA-N
MW336.61 g/mol
LogP7.84
Rot. Bonds11

About 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene

5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene (PubChem CID 122397780) has the molecular formula C20H32S2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
PubChem CID122397780
Molecular FormulaC20H32S2
Molecular Weight336.61 g/mol
Exact Mass336.19
IUPAC Name5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene
SMILESCCCCCCc1c(CC(CC)CCCC)sc2ccsc12
InChIInChI=1S/C20H32S2/c1-4-7-9-10-12-17-19(15-16(6-3)11-8-5-2)22-18-13-14-21-20(17)18/h13-14,16H,4-12,15H2,1-3H3
InChIKeyLWJAAEWYDBHSPH-UHFFFAOYSA-N
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 140749735
6-octylthieno[3,2-b]thiophene-5-carbaldehyde
CID 141420068
1,2-bis(2-ethylhexyl)-3-nonylbenzene
CID 91541157
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
5,12-bis(5-octylpentadecyl)-4,11-dithiophen-2-yl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene;methane
CID 159864957
5-tert-butyl-2-(2-ethylhexyl)-3-fluorothiophene;5-tert-butyl-3-fluoro-2-octylthiophene
CID 161413143
8,19-bis(2-decyltetradecyl)-6,11,17,22-tetrathiahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-1(12),2(10),3(7),4,8,13(21),14(18),15,19-nonaene
CID 121404448
7-(7-ethylundecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 175356385
5-decyl-4-dec-1-ynyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 70791686
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
4,9-bis(2-octyldecyl)-[1]benzothiolo[7,6-g][1]benzothiole
CID 71245542

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene?
The IUPAC name of 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene (CID 122397780) is 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene.
What is the SMILES notation for 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene?
The canonical SMILES for 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene is CCCCCCc1c(CC(CC)CCCC)sc2ccsc12.
What is the InChIKey of 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene?
The InChIKey is LWJAAEWYDBHSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32S2/c1-4-7-9-10-12-17-19(15-16(6-3)11-8-5-2)22-18-13-14-21-20(17)18/h13-14,16H,4-12,15H2,1-3H3.
What are the key properties of 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene?
5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene has a molecular weight of 336.61 g/mol, XLogP of 7.84, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexyl)-6-hexylthieno[3,2-b]thiophene is sourced from PubChem (CID 122397780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).