4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole

C26H38O2S2 — CID 86328373

IUPAC4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
SMILESCCCC[C@@H](CC)COc1c2ccsc2c(OC[C@H](CC)CCCC)c2ccsc12
InChIInChI=1S/C26H38O2S2/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3/t19-,20-/m1/s1
InChIKeyHATOWNJGYIVNBU-WOJBJXKFSA-N
MW446.72 g/mol
LogP9.31
Rot. Bonds14

About 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole

4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole (PubChem CID 86328373) has the molecular formula C26H38O2S2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
PubChem CID86328373
Molecular FormulaC26H38O2S2
Molecular Weight446.72 g/mol
Exact Mass446.23
IUPAC Name4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
SMILESCCCC[C@@H](CC)COc1c2ccsc2c(OC[C@H](CC)CCCC)c2ccsc12
InChIInChI=1S/C26H38O2S2/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3/t19-,20-/m1/s1
InChIKeyHATOWNJGYIVNBU-WOJBJXKFSA-N
XLogP9.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 132551962
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole
CID 162720511
1-chloro-3-[3-chloro-2-(2-ethylhexoxy)-6-methylphenyl]-2-(2-ethylhexoxy)-4-methylbenzene
CID 21028376
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
2-(2-ethylhexyl)-5-[4-[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-8-yl]furan
CID 102135072
2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene
CID 141422374
14,15-bis(2-ethylhexoxy)-4,9-dimethyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 90361979

Frequently Asked Questions

What is the IUPAC name of 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole (CID 86328373) is 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole is CCCC[C@@H](CC)COc1c2ccsc2c(OC[C@H](CC)CCCC)c2ccsc12.
What is the InChIKey of 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole?
The InChIKey is HATOWNJGYIVNBU-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H38O2S2/c1-5-9-11-19(7-3)17-27-23-21-13-15-30-26(21)24(22-14-16-29-25(22)23)28-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole?
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole has a molecular weight of 446.72 g/mol, XLogP of 9.31, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 86328373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).