4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde

C28H38O4S2 — CID 122234142

IUPAC4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
SMILESCCCCCCCCOc1c2cc(C=O)sc2c(OCCCCCCCC)c2cc(C=O)sc12
InChIInChI=1S/C28H38O4S2/c1-3-5-7-9-11-13-15-31-25-23-17-21(19-29)34-28(23)26(24-18-22(20-30)33-27(24)25)32-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyJDPODAXHWNAIOO-UHFFFAOYSA-N
MW502.74 g/mol
LogP9.22
Rot. Bonds18

About 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde

4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde (PubChem CID 122234142) has the molecular formula C28H38O4S2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde.

Molecular Properties

Compound Name4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
PubChem CID122234142
Molecular FormulaC28H38O4S2
Molecular Weight502.74 g/mol
Exact Mass502.22
IUPAC Name4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
SMILESCCCCCCCCOc1c2cc(C=O)sc2c(OCCCCCCCC)c2cc(C=O)sc12
InChIInChI=1S/C28H38O4S2/c1-3-5-7-9-11-13-15-31-25-23-17-21(19-29)34-28(23)26(24-18-22(20-30)33-27(24)25)32-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3
InChIKeyJDPODAXHWNAIOO-UHFFFAOYSA-N
XLogP9.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde
CID 131874739
3,4,5-trihexoxybenzaldehyde
CID 15316903
1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
CID 102384866
CID 140668957
CID 140668957
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
3,5-didodecoxybenzaldehyde
CID 23127431
3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
2,3-dimethyl-1,4,6,7,8,9-hexaoctoxydibenzothiophene
CID 58849567
3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581
4,8-dibutoxy-2,6-di(propan-2-yl)thieno[2,3-f][1]benzothiole
CID 176856993

Frequently Asked Questions

What is the IUPAC name of 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde?
The IUPAC name of 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde (CID 122234142) is 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde.
What is the SMILES notation for 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde?
The canonical SMILES for 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde is CCCCCCCCOc1c2cc(C=O)sc2c(OCCCCCCCC)c2cc(C=O)sc12.
What is the InChIKey of 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde?
The InChIKey is JDPODAXHWNAIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2/c1-3-5-7-9-11-13-15-31-25-23-17-21(19-29)34-28(23)26(24-18-22(20-30)33-27(24)25)32-16-14-12-10-8-6-4-2/h17-20H,3-16H2,1-2H3.
What are the key properties of 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde?
4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde has a molecular weight of 502.74 g/mol, XLogP of 9.22, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dioctoxythieno[2,3-f][1]benzothiole-2,6-dicarbaldehyde is sourced from PubChem (CID 122234142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).