5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde

C25H40OS3 — CID 57033095

IUPAC5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCSc1cc2sc(C=O)cc2s1
InChIInChI=1S/C25H40OS3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-20-24-23(29-25)19-22(21-26)28-24/h19-21H,2-18H2,1H3
InChIKeyHHVJKQGKTYTWTJ-UHFFFAOYSA-N
MW452.80 g/mol
LogP10.13
Rot. Bonds19

About 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde

5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde (PubChem CID 57033095) has the molecular formula C25H40OS3 and a molecular weight of 452.80 g/mol. Its IUPAC name is 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde
PubChem CID57033095
Molecular FormulaC25H40OS3
Molecular Weight452.80 g/mol
Exact Mass452.22
IUPAC Name5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCCCSc1cc2sc(C=O)cc2s1
InChIInChI=1S/C25H40OS3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-20-24-23(29-25)19-22(21-26)28-24/h19-21H,2-18H2,1H3
InChIKeyHHVJKQGKTYTWTJ-UHFFFAOYSA-N
XLogP10.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.80
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde?
The IUPAC name of 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde (CID 57033095) is 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde?
The canonical SMILES for 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde is CCCCCCCCCCCCCCCCCCSc1cc2sc(C=O)cc2s1.
What is the InChIKey of 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde?
The InChIKey is HHVJKQGKTYTWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40OS3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-20-24-23(29-25)19-22(21-26)28-24/h19-21H,2-18H2,1H3.
What are the key properties of 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde?
5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde has a molecular weight of 452.80 g/mol, XLogP of 10.13, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecylsulfanylthieno[3,2-b]thiophene-2-carbaldehyde is sourced from PubChem (CID 57033095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).