3-(2-bromoicosyl)thiophene

C24H43BrS — CID 89438780

IUPAC3-(2-bromoicosyl)thiophene
SMILESCCCCCCCCCCCCCCCCCCC(Br)Cc1ccsc1
InChIInChI=1S/C24H43BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(25)21-23-19-20-26-22-23/h19-20,22,24H,2-18,21H2,1H3
InChIKeyKZBZSBUNTAEYOY-UHFFFAOYSA-N
MW443.58 g/mol
LogP9.71
Rot. Bonds19

About 3-(2-bromoicosyl)thiophene

3-(2-bromoicosyl)thiophene (PubChem CID 89438780) has the molecular formula C24H43BrS and a molecular weight of 443.58 g/mol. Its IUPAC name is 3-(2-bromoicosyl)thiophene.

Molecular Properties

Compound Name3-(2-bromoicosyl)thiophene
PubChem CID89438780
Molecular FormulaC24H43BrS
Molecular Weight443.58 g/mol
Exact Mass442.23
IUPAC Name3-(2-bromoicosyl)thiophene
SMILESCCCCCCCCCCCCCCCCCCC(Br)Cc1ccsc1
InChIInChI=1S/C24H43BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(25)21-23-19-20-26-22-23/h19-20,22,24H,2-18,21H2,1H3
InChIKeyKZBZSBUNTAEYOY-UHFFFAOYSA-N
XLogP9.71
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 ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromotridecyl)thiophene
CID 65428156
3-(2-hexyldecyl)thiophene
CID 67456553
1-thiophen-3-ylundecan-2-amine
CID 65427688
1-thiophen-3-ylheptan-2-amine
CID 61077742
1-thiophen-3-yltetradecan-2-ol
CID 105090220
3-(2,3-dimethyloctyl)thiophene
CID 22501098
6-bromododecane;3-bromothiophene
CID 174619505
2-bromotridecylbenzene
CID 65427778
N-(1-thiophen-3-ylpropan-2-yl)heptan-2-amine
CID 61473529
1-(2-bromodecyl)-4-methylbenzene
CID 65427581
1-thiophen-3-ylnonan-3-amine
CID 115857036
3-heptylthiophene;3-hexylthiophene
CID 159152668

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoicosyl)thiophene?
The IUPAC name of 3-(2-bromoicosyl)thiophene (CID 89438780) is 3-(2-bromoicosyl)thiophene.
What is the SMILES notation for 3-(2-bromoicosyl)thiophene?
The canonical SMILES for 3-(2-bromoicosyl)thiophene is CCCCCCCCCCCCCCCCCCC(Br)Cc1ccsc1.
What is the InChIKey of 3-(2-bromoicosyl)thiophene?
The InChIKey is KZBZSBUNTAEYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(25)21-23-19-20-26-22-23/h19-20,22,24H,2-18,21H2,1H3.
What are the key properties of 3-(2-bromoicosyl)thiophene?
3-(2-bromoicosyl)thiophene has a molecular weight of 443.58 g/mol, XLogP of 9.71, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoicosyl)thiophene is sourced from PubChem (CID 89438780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).