2,3-didodecylthiophene

C28H52S — CID 66897470

IUPAC2,3-didodecylthiophene
SMILESCCCCCCCCCCCCc1ccsc1CCCCCCCCCCCC
InChIInChI=1S/C28H52S/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-26-29-28(27)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyRICAMUVRUFOTDG-UHFFFAOYSA-N
MW420.79 g/mol
LogP10.67
Rot. Bonds22

About 2,3-didodecylthiophene

2,3-didodecylthiophene (PubChem CID 66897470) has the molecular formula C28H52S and a molecular weight of 420.79 g/mol. Its IUPAC name is 2,3-didodecylthiophene.

Molecular Properties

Compound Name2,3-didodecylthiophene
PubChem CID66897470
Molecular FormulaC28H52S
Molecular Weight420.79 g/mol
Exact Mass420.38
IUPAC Name2,3-didodecylthiophene
SMILESCCCCCCCCCCCCc1ccsc1CCCCCCCCCCCC
InChIInChI=1S/C28H52S/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-26-29-28(27)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyRICAMUVRUFOTDG-UHFFFAOYSA-N
XLogP10.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.79
LogP ≤ 510.67
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

3-ethyl-2-hexylthiophene;N-methylmethanamine
CID 142603185
2-hexyl-3-methylthiophene
CID 69043695
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
(3-nonylthiophen-2-yl)phosphane
CID 21095664
2-bromo-3-icosylthiophene
CID 141267982
2-hexylthiophen-3-ol
CID 175348347
2-bromo-3-dodecylthiophene
CID 10426816
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
2-tetradecylthiophene-3-carboxylic acid
CID 67293637
(3-hexylthiophen-2-yl)-trimethylsilane
CID 11447834
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
2-ethenyl-3-tetradecylthiophene
CID 150440528

Frequently Asked Questions

What is the IUPAC name of 2,3-didodecylthiophene?
The IUPAC name of 2,3-didodecylthiophene (CID 66897470) is 2,3-didodecylthiophene.
What is the SMILES notation for 2,3-didodecylthiophene?
The canonical SMILES for 2,3-didodecylthiophene is CCCCCCCCCCCCc1ccsc1CCCCCCCCCCCC.
What is the InChIKey of 2,3-didodecylthiophene?
The InChIKey is RICAMUVRUFOTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52S/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-26-29-28(27)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 2,3-didodecylthiophene?
2,3-didodecylthiophene has a molecular weight of 420.79 g/mol, XLogP of 10.67, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didodecylthiophene is sourced from PubChem (CID 66897470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).