4,4-dioctylcyclopenta[b]thiophene

C23H38S — CID 175460940

IUPAC4,4-dioctylcyclopenta[b]thiophene
SMILESCCCCCCCCC1(CCCCCCCC)C=Cc2sccc21
InChIInChI=1S/C23H38S/c1-3-5-7-9-11-13-17-23(18-14-12-10-8-6-4-2)19-15-22-21(23)16-20-24-22/h15-16,19-20H,3-14,17-18H2,1-2H3
InChIKeyPZCBLVWOQPXJPW-UHFFFAOYSA-N
MW346.62 g/mol
LogP8.51
Rot. Bonds14

About 4,4-dioctylcyclopenta[b]thiophene

4,4-dioctylcyclopenta[b]thiophene (PubChem CID 175460940) has the molecular formula C23H38S and a molecular weight of 346.62 g/mol. Its IUPAC name is 4,4-dioctylcyclopenta[b]thiophene.

Molecular Properties

Compound Name4,4-dioctylcyclopenta[b]thiophene
PubChem CID175460940
Molecular FormulaC23H38S
Molecular Weight346.62 g/mol
Exact Mass346.27
IUPAC Name4,4-dioctylcyclopenta[b]thiophene
SMILESCCCCCCCCC1(CCCCCCCC)C=Cc2sccc21
InChIInChI=1S/C23H38S/c1-3-5-7-9-11-13-17-23(18-14-12-10-8-6-4-2)19-15-22-21(23)16-20-24-22/h15-16,19-20H,3-14,17-18H2,1-2H3
InChIKeyPZCBLVWOQPXJPW-UHFFFAOYSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.62
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58435013
4,4-dihexylindeno[1,2-b]thiophene
CID 58202963
3,3,14,14-tetra(heptadecyl)-7,18,21-trithiahexacyclo[10.9.0.02,9.04,8.013,20.015,19]henicosa-1(12),2(9),4(8),5,10,13(20),15(19),16-octaene
CID 129151125
11,11-dioctyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 102225165
8,8-bis(3-heptyldodecyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 118564047
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene;9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 162166139
3,3-didodecylindole
CID 174831369
1-(3-bromothiophen-2-yl)-N-ethylundecan-1-amine
CID 115845930
4,7-dibromo-2,2-dihexyl-1,3-dihydrobenzimidazole
CID 142702409
tetradodecyl thieno[2,3-f][1]benzothiole-4,4,8,8-tetracarboxylate
CID 86711081

Frequently Asked Questions

What is the IUPAC name of 4,4-dioctylcyclopenta[b]thiophene?
The IUPAC name of 4,4-dioctylcyclopenta[b]thiophene (CID 175460940) is 4,4-dioctylcyclopenta[b]thiophene.
What is the SMILES notation for 4,4-dioctylcyclopenta[b]thiophene?
The canonical SMILES for 4,4-dioctylcyclopenta[b]thiophene is CCCCCCCCC1(CCCCCCCC)C=Cc2sccc21.
What is the InChIKey of 4,4-dioctylcyclopenta[b]thiophene?
The InChIKey is PZCBLVWOQPXJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38S/c1-3-5-7-9-11-13-17-23(18-14-12-10-8-6-4-2)19-15-22-21(23)16-20-24-22/h15-16,19-20H,3-14,17-18H2,1-2H3.
What are the key properties of 4,4-dioctylcyclopenta[b]thiophene?
4,4-dioctylcyclopenta[b]thiophene has a molecular weight of 346.62 g/mol, XLogP of 8.51, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dioctylcyclopenta[b]thiophene is sourced from PubChem (CID 175460940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).