4-heptoxy-8-octylthieno[2,3-f][1]benzothiole

C25H36OS2 — CID 142722319

IUPAC4-heptoxy-8-octylthieno[2,3-f][1]benzothiole
SMILESCCCCCCCCc1c2ccsc2c(OCCCCCCC)c2ccsc12
InChIInChI=1S/C25H36OS2/c1-3-5-7-9-10-12-14-20-21-15-18-28-25(21)23(22-16-19-27-24(20)22)26-17-13-11-8-6-4-2/h15-16,18-19H,3-14,17H2,1-2H3
InChIKeyBIQRQINJERMTMQ-UHFFFAOYSA-N
MW416.70 g/mol
LogP9.37
Rot. Bonds14

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

4-heptoxy-8-octylthieno[2,3-f][1]benzothiole (PubChem CID 142722319) has the molecular formula C25H36OS2 and a molecular weight of 416.70 g/mol. Its IUPAC name is 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name4-heptoxy-8-octylthieno[2,3-f][1]benzothiole
PubChem CID142722319
Molecular FormulaC25H36OS2
Molecular Weight416.70 g/mol
Exact Mass416.22
IUPAC Name4-heptoxy-8-octylthieno[2,3-f][1]benzothiole
SMILESCCCCCCCCc1c2ccsc2c(OCCCCCCC)c2ccsc12
InChIInChI=1S/C25H36OS2/c1-3-5-7-9-10-12-14-20-21-15-18-28-25(21)23(22-16-19-27-24(20)22)26-17-13-11-8-6-4-2/h15-16,18-19H,3-14,17H2,1-2H3
InChIKeyBIQRQINJERMTMQ-UHFFFAOYSA-N
XLogP9.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.70
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-4-propylthieno[2,3-f][1]benzothiole
CID 123432541
10,11-didecoxy-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1,4(8),5,9,11,13(17),15-heptaene
CID 122213957
2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
CID 102257987
5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 102109231
5,10-didecyl-[1]benzothiolo[7,6-g][1]benzothiole
CID 102109228
2-methyl-3-octadecoxythiophene
CID 91356993
4,8-bis[(2R)-2-ethylhexoxy]thieno[2,3-f][1]benzothiole
CID 86328373
3,4,13,16-tetrabromo-14,15-didecoxy-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaene
CID 102488090
3,7-dimethyl-4,6-dioctoxydibenzothiophene
CID 58849581
5-bromo-6-hexylthieno[3,2-b]thiophene
CID 122397779
4-decyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351854
3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole?
The IUPAC name of 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole (CID 142722319) is 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole is CCCCCCCCc1c2ccsc2c(OCCCCCCC)c2ccsc12.
What is the InChIKey of 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole?
The InChIKey is BIQRQINJERMTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36OS2/c1-3-5-7-9-10-12-14-20-21-15-18-28-25(21)23(22-16-19-27-24(20)22)26-17-13-11-8-6-4-2/h15-16,18-19H,3-14,17H2,1-2H3.
What are the key properties of 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole?
4-heptoxy-8-octylthieno[2,3-f][1]benzothiole has a molecular weight of 416.70 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-8-octylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 142722319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).