4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole

C26H38O2S2 — CID 162720511

IUPAC4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole
SMILESCCCCCC(CC)Oc1c(OC(CC)CCCCC)c2ccsc2c2sccc12
InChIInChI=1S/C26H38O2S2/c1-5-9-11-13-19(7-3)27-23-21-15-17-29-25(21)26-22(16-18-30-26)24(23)28-20(8-4)14-12-10-6-2/h15-20H,5-14H2,1-4H3
InChIKeyHJEQDHLNEGMGIA-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.59
Rot. Bonds14

About 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole

4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole (PubChem CID 162720511) has the molecular formula C26H38O2S2 and a molecular weight of 446.72 g/mol. Its IUPAC name is 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole.

Molecular Properties

Compound Name4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole
PubChem CID162720511
Molecular FormulaC26H38O2S2
Molecular Weight446.72 g/mol
Exact Mass446.23
IUPAC Name4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole
SMILESCCCCCC(CC)Oc1c(OC(CC)CCCCC)c2ccsc2c2sccc12
InChIInChI=1S/C26H38O2S2/c1-5-9-11-13-19(7-3)27-23-21-15-17-29-25(21)26-22(16-18-30-26)24(23)28-20(8-4)14-12-10-6-2/h15-20H,5-14H2,1-4H3
InChIKeyHJEQDHLNEGMGIA-UHFFFAOYSA-N
XLogP9.59
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 ≤ 59.59
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 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole?
The IUPAC name of 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole (CID 162720511) is 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole.
What is the SMILES notation for 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole?
The canonical SMILES for 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole is CCCCCC(CC)Oc1c(OC(CC)CCCCC)c2ccsc2c2sccc12.
What is the InChIKey of 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole?
The InChIKey is HJEQDHLNEGMGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2S2/c1-5-9-11-13-19(7-3)27-23-21-15-17-29-25(21)26-22(16-18-30-26)24(23)28-20(8-4)14-12-10-6-2/h15-20H,5-14H2,1-4H3.
What are the key properties of 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole?
4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole has a molecular weight of 446.72 g/mol, XLogP of 9.59, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(octan-3-yloxy)thieno[3,2-g][1]benzothiole is sourced from PubChem (CID 162720511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).