4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde

C28H38O4S2 — CID 131874739

IUPAC4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
SMILESCCCCC(CC)COc1c2cc(C=O)sc2c(OCC(CC)CCCC)c2cc(C=O)sc12
InChIInChI=1S/C28H38O4S2/c1-5-9-11-19(7-3)17-31-25-23-13-21(15-29)34-28(23)26(24-14-22(16-30)33-27(24)25)32-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyPDRDILRSLKQHMK-UHFFFAOYSA-N
MW502.74 g/mol
LogP8.93
Rot. Bonds16

About 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde

4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde (PubChem CID 131874739) has the molecular formula C28H38O4S2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde.

Molecular Properties

Compound Name4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
PubChem CID131874739
Molecular FormulaC28H38O4S2
Molecular Weight502.74 g/mol
Exact Mass502.22
IUPAC Name4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
SMILESCCCCC(CC)COc1c2cc(C=O)sc2c(OCC(CC)CCCC)c2cc(C=O)sc12
InChIInChI=1S/C28H38O4S2/c1-5-9-11-19(7-3)17-31-25-23-13-21(15-29)34-28(23)26(24-14-22(16-30)33-27(24)25)32-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3
InChIKeyPDRDILRSLKQHMK-UHFFFAOYSA-N
XLogP8.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 122234142
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
CID 132551962
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
[4-(2-ethylhexoxy)-3,5-dimethylphenyl]methanamine
CID 55191930
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
2-[4,8-bis(2-ethylhexoxy)-2-(4-octyl-1,3-selenazol-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4-octyl-1,3-selenazole
CID 140608746
6-bromo-7-(2-ethylhexoxy)-4,4-dihexylindeno[1,2-b]thiophene-2-carbaldehyde
CID 171608428
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde?
The IUPAC name of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde (CID 131874739) is 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde.
What is the SMILES notation for 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde?
The canonical SMILES for 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde is CCCCC(CC)COc1c2cc(C=O)sc2c(OCC(CC)CCCC)c2cc(C=O)sc12.
What is the InChIKey of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde?
The InChIKey is PDRDILRSLKQHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2/c1-5-9-11-19(7-3)17-31-25-23-13-21(15-29)34-28(23)26(24-14-22(16-30)33-27(24)25)32-18-20(8-4)12-10-6-2/h13-16,19-20H,5-12,17-18H2,1-4H3.
What are the key properties of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde?
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde has a molecular weight of 502.74 g/mol, XLogP of 8.93, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde is sourced from PubChem (CID 131874739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).