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

C26H38O2S2 — CID 53486668

IUPAC4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)COc1c2ccsc2c(OCC(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
InChIKeyHATOWNJGYIVNBU-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.31
Rot. Bonds14

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

4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole (PubChem CID 53486668) has the molecular formula C26H38O2S2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole
PubChem CID53486668
Molecular FormulaC26H38O2S2
Molecular Weight446.72 g/mol
Exact Mass446.23
IUPAC Name4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole
SMILESCCCCC(CC)COc1c2ccsc2c(OCC(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
InChIKeyHATOWNJGYIVNBU-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole (CID 53486668) is 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole is CCCCC(CC)COc1c2ccsc2c(OCC(CC)CCCC)c2ccsc12.
What is the InChIKey of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole?
The InChIKey is HATOWNJGYIVNBU-UHFFFAOYSA-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.
What are the key properties of 4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole?
4,8-bis(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(2-ethylhexoxy)thieno[2,3-f][1]benzothiole is sourced from PubChem (CID 53486668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).