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

C26H36O2S2 — CID 166450258

IUPAC1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1cscc1C2=O
InChIInChI=1S/C26H36O2S2/c1-5-9-11-17(7-3)13-21-23-24(22(30-21)14-18(8-4)12-10-6-2)26(28)20-16-29-15-19(20)25(23)27/h15-18H,5-14H2,1-4H3
InChIKeyHOYILFOYLQZEJP-UHFFFAOYSA-N
MW444.71 g/mol
LogP8.10
Rot. Bonds12

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

1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (PubChem CID 166450258) has the molecular formula C26H36O2S2 and a molecular weight of 444.71 g/mol. Its IUPAC name is 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.

Molecular Properties

Compound Name1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
PubChem CID166450258
Molecular FormulaC26H36O2S2
Molecular Weight444.71 g/mol
Exact Mass444.22
IUPAC Name1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
SMILESCCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1cscc1C2=O
InChIInChI=1S/C26H36O2S2/c1-5-9-11-17(7-3)13-21-23-24(22(30-21)14-18(8-4)12-10-6-2)26(28)20-16-29-15-19(20)25(23)27/h15-18H,5-14H2,1-4H3
InChIKeyHOYILFOYLQZEJP-UHFFFAOYSA-N
XLogP8.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.71
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The IUPAC name of 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione (CID 166450258) is 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione.
What is the SMILES notation for 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The canonical SMILES for 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is CCCCC(CC)Cc1sc(CC(CC)CCCC)c2c1C(=O)c1cscc1C2=O.
What is the InChIKey of 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
The InChIKey is HOYILFOYLQZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2S2/c1-5-9-11-17(7-3)13-21-23-24(22(30-21)14-18(8-4)12-10-6-2)26(28)20-16-29-15-19(20)25(23)27/h15-18H,5-14H2,1-4H3.
What are the key properties of 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione?
1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione has a molecular weight of 444.71 g/mol, XLogP of 8.10, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione is sourced from PubChem (CID 166450258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).