2-bromo-3-icosylthiophene

C24H43BrS — CID 141267982

IUPAC2-bromo-3-icosylthiophene
SMILESCCCCCCCCCCCCCCCCCCCCc1ccsc1Br
InChIInChI=1S/C24H43BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-26-24(23)25/h21-22H,2-20H2,1H3
InChIKeyMRJISQLSKDANHA-UHFFFAOYSA-N
MW443.58 g/mol
LogP10.09
Rot. Bonds19

About 2-bromo-3-icosylthiophene

2-bromo-3-icosylthiophene (PubChem CID 141267982) has the molecular formula C24H43BrS and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-bromo-3-icosylthiophene.

Molecular Properties

Compound Name2-bromo-3-icosylthiophene
PubChem CID141267982
Molecular FormulaC24H43BrS
Molecular Weight443.58 g/mol
Exact Mass442.23
IUPAC Name2-bromo-3-icosylthiophene
SMILESCCCCCCCCCCCCCCCCCCCCc1ccsc1Br
InChIInChI=1S/C24H43BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-26-24(23)25/h21-22H,2-20H2,1H3
InChIKeyMRJISQLSKDANHA-UHFFFAOYSA-N
XLogP10.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 510.09
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-bromo-3-dodecylthiophene
CID 10426816
2-bromo-3-dodecylthiophene;N,N-dimethylformamide;3-dodecylthiophene-2-carbaldehyde;methane
CID 161175452
2,3-didodecylthiophene
CID 66897470
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
2-bromo-3-(2-octyldodecyl)thiophene
CID 67031724
2-bromo-3-(2-hexyldecyl)thiophene
CID 67453822
(3-nonylthiophen-2-yl)phosphane
CID 21095664
2-(4-bromophenyl)-3-hexylthiophene
CID 102310139
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
(3-hexylthiophen-2-yl)-trimethylsilane
CID 11447834
4-bromo-3-hexyl-2-(3-hexylthiophen-2-yl)thiophene
CID 150204188
2-bromo-3-hexyl-5-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]thiophene
CID 122364865

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-icosylthiophene?
The IUPAC name of 2-bromo-3-icosylthiophene (CID 141267982) is 2-bromo-3-icosylthiophene.
What is the SMILES notation for 2-bromo-3-icosylthiophene?
The canonical SMILES for 2-bromo-3-icosylthiophene is CCCCCCCCCCCCCCCCCCCCc1ccsc1Br.
What is the InChIKey of 2-bromo-3-icosylthiophene?
The InChIKey is MRJISQLSKDANHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-26-24(23)25/h21-22H,2-20H2,1H3.
What are the key properties of 2-bromo-3-icosylthiophene?
2-bromo-3-icosylthiophene has a molecular weight of 443.58 g/mol, XLogP of 10.09, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-icosylthiophene is sourced from PubChem (CID 141267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).