4,8-dihexoxythieno[2,3-f][1]benzothiole

C22H30O2S2 — CID 56970976

IUPAC4,8-dihexoxythieno[2,3-f][1]benzothiole
SMILESCCCCCCOc1c2ccsc2c(OCCCCCC)c2ccsc12
InChIInChI=1S/C22H30O2S2/c1-3-5-7-9-13-23-19-17-11-15-26-22(17)20(18-12-16-25-21(18)19)24-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14H2,1-2H3
InChIKeyGDKCXFXVXJKVDW-UHFFFAOYSA-N
MW390.61 g/mol
LogP8.03
Rot. Bonds12

About 4,8-dihexoxythieno[2,3-f][1]benzothiole

4,8-dihexoxythieno[2,3-f][1]benzothiole (PubChem CID 56970976) has the molecular formula C22H30O2S2 and a molecular weight of 390.61 g/mol. Its IUPAC name is 4,8-dihexoxythieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4,8-dihexoxythieno[2,3-f][1]benzothiole
PubChem CID56970976
Molecular FormulaC22H30O2S2
Molecular Weight390.61 g/mol
Exact Mass390.17
IUPAC Name4,8-dihexoxythieno[2,3-f][1]benzothiole
SMILESCCCCCCOc1c2ccsc2c(OCCCCCC)c2ccsc12
InChIInChI=1S/C22H30O2S2/c1-3-5-7-9-13-23-19-17-11-15-26-22(17)20(18-12-16-25-21(18)19)24-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14H2,1-2H3
InChIKeyGDKCXFXVXJKVDW-UHFFFAOYSA-N
XLogP8.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dihexoxythieno[2,3-f][1]benzothiole?
The IUPAC name of 4,8-dihexoxythieno[2,3-f][1]benzothiole (CID 56970976) is 4,8-dihexoxythieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4,8-dihexoxythieno[2,3-f][1]benzothiole?
The canonical SMILES for 4,8-dihexoxythieno[2,3-f][1]benzothiole is CCCCCCOc1c2ccsc2c(OCCCCCC)c2ccsc12.
What is the InChIKey of 4,8-dihexoxythieno[2,3-f][1]benzothiole?
The InChIKey is GDKCXFXVXJKVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S2/c1-3-5-7-9-13-23-19-17-11-15-26-22(17)20(18-12-16-25-21(18)19)24-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14H2,1-2H3.
What are the key properties of 4,8-dihexoxythieno[2,3-f][1]benzothiole?
4,8-dihexoxythieno[2,3-f][1]benzothiole has a molecular weight of 390.61 g/mol, XLogP of 8.03, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dihexoxythieno[2,3-f][1]benzothiole is sourced from PubChem (CID 56970976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).