3-(2-bromotridecyl)thiophene

C17H29BrS — CID 65428156

IUPAC3-(2-bromotridecyl)thiophene
SMILESCCCCCCCCCCCC(Br)Cc1ccsc1
InChIInChI=1S/C17H29BrS/c1-2-3-4-5-6-7-8-9-10-11-17(18)14-16-12-13-19-15-16/h12-13,15,17H,2-11,14H2,1H3
InChIKeyYMGQRDBFZHQAKX-UHFFFAOYSA-N
MW345.39 g/mol
LogP6.97
Rot. Bonds12

About 3-(2-bromotridecyl)thiophene

3-(2-bromotridecyl)thiophene (PubChem CID 65428156) has the molecular formula C17H29BrS and a molecular weight of 345.39 g/mol. Its IUPAC name is 3-(2-bromotridecyl)thiophene.

Molecular Properties

Compound Name3-(2-bromotridecyl)thiophene
PubChem CID65428156
Molecular FormulaC17H29BrS
Molecular Weight345.39 g/mol
Exact Mass344.12
IUPAC Name3-(2-bromotridecyl)thiophene
SMILESCCCCCCCCCCCC(Br)Cc1ccsc1
InChIInChI=1S/C17H29BrS/c1-2-3-4-5-6-7-8-9-10-11-17(18)14-16-12-13-19-15-16/h12-13,15,17H,2-11,14H2,1H3
InChIKeyYMGQRDBFZHQAKX-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 56.97
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-bromoicosyl)thiophene
CID 89438780
3-(2-hexyldecyl)thiophene
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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-bromotridecyl)thiophene?
The IUPAC name of 3-(2-bromotridecyl)thiophene (CID 65428156) is 3-(2-bromotridecyl)thiophene.
What is the SMILES notation for 3-(2-bromotridecyl)thiophene?
The canonical SMILES for 3-(2-bromotridecyl)thiophene is CCCCCCCCCCCC(Br)Cc1ccsc1.
What is the InChIKey of 3-(2-bromotridecyl)thiophene?
The InChIKey is YMGQRDBFZHQAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrS/c1-2-3-4-5-6-7-8-9-10-11-17(18)14-16-12-13-19-15-16/h12-13,15,17H,2-11,14H2,1H3.
What are the key properties of 3-(2-bromotridecyl)thiophene?
3-(2-bromotridecyl)thiophene has a molecular weight of 345.39 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromotridecyl)thiophene is sourced from PubChem (CID 65428156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).