2,5-dihexyl-4H-cyclopenta[b]thiophene

C19H30S — CID 67477563

IUPAC2,5-dihexyl-4H-cyclopenta[b]thiophene
SMILESCCCCCCC1=Cc2sc(CCCCCC)cc2C1
InChIInChI=1S/C19H30S/c1-3-5-7-9-11-16-13-17-15-18(20-19(17)14-16)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyZBRVRUAEMNLHOF-UHFFFAOYSA-N
MW290.52 g/mol
LogP6.78
Rot. Bonds10

About 2,5-dihexyl-4H-cyclopenta[b]thiophene

2,5-dihexyl-4H-cyclopenta[b]thiophene (PubChem CID 67477563) has the molecular formula C19H30S and a molecular weight of 290.52 g/mol. Its IUPAC name is 2,5-dihexyl-4H-cyclopenta[b]thiophene.

Molecular Properties

Compound Name2,5-dihexyl-4H-cyclopenta[b]thiophene
PubChem CID67477563
Molecular FormulaC19H30S
Molecular Weight290.52 g/mol
Exact Mass290.21
IUPAC Name2,5-dihexyl-4H-cyclopenta[b]thiophene
SMILESCCCCCCC1=Cc2sc(CCCCCC)cc2C1
InChIInChI=1S/C19H30S/c1-3-5-7-9-11-16-13-17-15-18(20-19(17)14-16)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyZBRVRUAEMNLHOF-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.52
LogP ≤ 56.78
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

2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
2,5-diheptylthiophene
CID 607114
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
1-tridecylcyclopropene
CID 22621692
1-dodecylcyclopropene
CID 22621656
2-butyl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 14338032
4-butyl-11-hexyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351831
7,25-dioctyl-8,10,12,14,16,18,20,22,24-nonathianonacyclo[15.12.0.02,15.03,13.04,11.05,9.019,29.021,28.023,27]nonacosa-1(17),2(15),3(13),4(11),5(9),6,19(29),21(28),23(27),25-decaene
CID 102488907
2-dodecyl-5-ethylthiophene
CID 528251
2-pentyl-1H-phenalene
CID 175230709
1-pentylcyclopropene
CID 159067584
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270

Frequently Asked Questions

What is the IUPAC name of 2,5-dihexyl-4H-cyclopenta[b]thiophene?
The IUPAC name of 2,5-dihexyl-4H-cyclopenta[b]thiophene (CID 67477563) is 2,5-dihexyl-4H-cyclopenta[b]thiophene.
What is the SMILES notation for 2,5-dihexyl-4H-cyclopenta[b]thiophene?
The canonical SMILES for 2,5-dihexyl-4H-cyclopenta[b]thiophene is CCCCCCC1=Cc2sc(CCCCCC)cc2C1.
What is the InChIKey of 2,5-dihexyl-4H-cyclopenta[b]thiophene?
The InChIKey is ZBRVRUAEMNLHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30S/c1-3-5-7-9-11-16-13-17-15-18(20-19(17)14-16)12-10-8-6-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of 2,5-dihexyl-4H-cyclopenta[b]thiophene?
2,5-dihexyl-4H-cyclopenta[b]thiophene has a molecular weight of 290.52 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-4H-cyclopenta[b]thiophene is sourced from PubChem (CID 67477563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).