4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole

C30H40O2S3 — CID 132551962

IUPAC4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)COc1c2cc(-c3cccs3)sc2c(OCC(CC)CCCC)c2ccsc12
InChIInChI=1S/C30H40O2S3/c1-5-9-12-21(7-3)19-31-27-23-15-17-34-29(23)28(32-20-22(8-4)13-10-6-2)24-18-26(35-30(24)27)25-14-11-16-33-25/h11,14-18,21-22H,5-10,12-13,19-20H2,1-4H3
InChIKeyWPGUADIYVMYWPS-UHFFFAOYSA-N
MW528.85 g/mol
LogP11.03
Rot. Bonds15

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

4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole (PubChem CID 132551962) has the molecular formula C30H40O2S3 and a molecular weight of 528.85 g/mol. Its IUPAC name is 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
PubChem CID132551962
Molecular FormulaC30H40O2S3
Molecular Weight528.85 g/mol
Exact Mass528.22
IUPAC Name4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)COc1c2cc(-c3cccs3)sc2c(OCC(CC)CCCC)c2ccsc12
InChIInChI=1S/C30H40O2S3/c1-5-9-12-21(7-3)19-31-27-23-15-17-34-29(23)28(32-20-22(8-4)13-10-6-2)24-18-26(35-30(24)27)25-14-11-16-33-25/h11,14-18,21-22H,5-10,12-13,19-20H2,1-4H3
InChIKeyWPGUADIYVMYWPS-UHFFFAOYSA-N
XLogP11.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.85
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-diamine
CID 123611737
4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
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
[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-trimethylstannane
CID 58568477
9-[5-[4,8-bis(2-ethylhexoxy)-2-[5-[19-[4-(2-ethylhexoxy)phenyl]-10,20-dioxo-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2,4,6,8,12,14,16,18,21-nonaen-9-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-19-[4-(2-ethylhexoxy)phenyl]-1,11-diazahexacyclo[9.9.2.02,7.08,21.012,17.018,22]docosa-2,4,6,8,12,14,16,18,21-nonaene-10,20-dione
CID 132598516
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
2-[2-[6-bromo-2,3-bis(2-ethylhexoxy)phenyl]ethynyl]thiophene
CID 141422374
[4-(2-ethylhexoxy)phenyl]-thiophen-2-yliodanium
CID 19880661
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
3-[5-[4,8-bis(2-ethylhexoxy)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-phenylthiophen-2-yl]-1,5-dimethyl-1,5-naphthyridine-2,6-dione
CID 118103749
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole (CID 132551962) is 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole is CCCCC(CC)COc1c2cc(-c3cccs3)sc2c(OCC(CC)CCCC)c2ccsc12.
What is the InChIKey of 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole?
The InChIKey is WPGUADIYVMYWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O2S3/c1-5-9-12-21(7-3)19-31-27-23-15-17-34-29(23)28(32-20-22(8-4)13-10-6-2)24-18-26(35-30(24)27)25-14-11-16-33-25/h11,14-18,21-22H,5-10,12-13,19-20H2,1-4H3.
What are the key properties of 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole?
4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole has a molecular weight of 528.85 g/mol, XLogP of 11.03, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-bis(2-ethylhexoxy)-2-thiophen-2-ylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 132551962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).