3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane

C29H42S3 — CID 143423899

IUPAC3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane
SMILESCC.CCCCc1csc(-c2sc(-c3scc4c3CCC4)c(CC)c2CCCC)c1CC
InChIInChI=1S/C27H36S3.C2H6/c1-5-9-12-18-16-28-24(20(18)7-3)27-23(14-10-6-2)21(8-4)26(30-27)25-22-15-11-13-19(22)17-29-25;1-2/h16-17H,5-15H2,1-4H3;1-2H3
InChIKeyCEYQFHWYTAJVIA-UHFFFAOYSA-N
MW486.86 g/mol
LogP10.53
Rot. Bonds10

About 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane

3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane (PubChem CID 143423899) has the molecular formula C29H42S3 and a molecular weight of 486.86 g/mol. Its IUPAC name is 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane.

Molecular Properties

Compound Name3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane
PubChem CID143423899
Molecular FormulaC29H42S3
Molecular Weight486.86 g/mol
Exact Mass486.24
IUPAC Name3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane
SMILESCC.CCCCc1csc(-c2sc(-c3scc4c3CCC4)c(CC)c2CCCC)c1CC
InChIInChI=1S/C27H36S3.C2H6/c1-5-9-12-18-16-28-24(20(18)7-3)27-23(14-10-6-2)21(8-4)26(30-27)25-22-15-11-13-19(22)17-29-25;1-2/h16-17H,5-15H2,1-4H3;1-2H3
InChIKeyCEYQFHWYTAJVIA-UHFFFAOYSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.86
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2':5',2''-Terthiophene, 3',4'-dibutyl-
CID 4120443
3,3'''-Dihexyl-2,2':5',2'':5'',2'''-quaterthiophene
CID 12141630
3,3''-Dioctyl-2,2':5',2''-terthiophene
CID 10576414
3,3''-Dihexyl-2,2':5',2''-terthiophene
CID 14916420
Cycloocta[1,2-c:3,4-c':5,6-c'':7,8-c''']tetrathiophene
CID 2751875
2,2':5',2''-Terthiophene, 3',4'-dimethyl-
CID 155527
3,4-Dibutyl-2-[4-(3,4-dibutylthiophen-2-yl)buta-1,3-diynyl]thiophene
CID 11750996
3,4-Dibutyl-2-[5-(3,4-dibutylthiophen-2-yl)thiophen-2-yl]thiophene
CID 21673789
2-Butyl-4-(4-thiophen-3-ylthiophen-3-yl)thiophene
CID 135043788
5-(3,6-Dimethylthieno[3,2-b]thiophen-5-yl)-3,6-dimethylthieno[3,2-b]thiophene
CID 15252875
2-(3,6-Dimethylthieno[3,2-b]thiophen-5-yl)-5-[2-(3,6-dimethylthieno[3,2-b]thiophen-5-yl)-3,6-dimethylthieno[3,2-b]thiophen-5-yl]-3,6-dimethylthieno[3,2-b]thiophene
CID 15252879
3-Hexylthieno[3,2-b]thiophene
CID 16103451

Frequently Asked Questions

What is the IUPAC name of 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane?
The IUPAC name of 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane (CID 143423899) is 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane.
What is the SMILES notation for 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane?
The canonical SMILES for 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane is CC.CCCCc1csc(-c2sc(-c3scc4c3CCC4)c(CC)c2CCCC)c1CC.
What is the InChIKey of 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane?
The InChIKey is CEYQFHWYTAJVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36S3.C2H6/c1-5-9-12-18-16-28-24(20(18)7-3)27-23(14-10-6-2)21(8-4)26(30-27)25-22-15-11-13-19(22)17-29-25;1-2/h16-17H,5-15H2,1-4H3;1-2H3.
What are the key properties of 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane?
3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane has a molecular weight of 486.86 g/mol, XLogP of 10.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-butyl-5-(4-butyl-3-ethylthiophen-2-yl)-3-ethylthiophen-2-yl]-5,6-dihydro-4H-cyclopenta[c]thiophene;ethane is sourced from PubChem (CID 143423899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).