2-bromo-5-dodecoxythiophene

C16H27BrOS — CID 151403280

IUPAC2-bromo-5-dodecoxythiophene
SMILESCCCCCCCCCCCCOc1ccc(Br)s1
InChIInChI=1S/C16H27BrOS/c1-2-3-4-5-6-7-8-9-10-11-14-18-16-13-12-15(17)19-16/h12-13H,2-11,14H2,1H3
InChIKeyOWYSSFNFMLJGGX-UHFFFAOYSA-N
MW347.36 g/mol
LogP6.81
Rot. Bonds12

About 2-bromo-5-dodecoxythiophene

2-bromo-5-dodecoxythiophene (PubChem CID 151403280) has the molecular formula C16H27BrOS and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-bromo-5-dodecoxythiophene.

Molecular Properties

Compound Name2-bromo-5-dodecoxythiophene
PubChem CID151403280
Molecular FormulaC16H27BrOS
Molecular Weight347.36 g/mol
Exact Mass346.10
IUPAC Name2-bromo-5-dodecoxythiophene
SMILESCCCCCCCCCCCCOc1ccc(Br)s1
InChIInChI=1S/C16H27BrOS/c1-2-3-4-5-6-7-8-9-10-11-14-18-16-13-12-15(17)19-16/h12-13H,2-11,14H2,1H3
InChIKeyOWYSSFNFMLJGGX-UHFFFAOYSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.36
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-(octoxymethyl)thiophene
CID 63457717
1,3-bis(5-tetradecoxythiophen-2-yl)propan-2-one
CID 54201238
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
2,5-dipropoxythiophene
CID 18915039
2-butoxy-5-[4-(4-dodecoxyphenyl)phenyl]thiophene
CID 10863935
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
2-dodecoxy-5-thiophen-3-ylthiophene
CID 155797466
2-[1,1-bis(5-bromothiophen-2-yl)heptyl]-5-bromothiophene
CID 86053610
2-octoxythiophene
CID 66725658
2-hexoxythiophene
CID 14473225
1-(5-bromothiophen-2-yl)-1-octoxybutan-2-amine
CID 63461387
5-[(E)-octadec-9-enoxy]thiophene-2-carboxylic acid
CID 21441818

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-dodecoxythiophene?
The IUPAC name of 2-bromo-5-dodecoxythiophene (CID 151403280) is 2-bromo-5-dodecoxythiophene.
What is the SMILES notation for 2-bromo-5-dodecoxythiophene?
The canonical SMILES for 2-bromo-5-dodecoxythiophene is CCCCCCCCCCCCOc1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-dodecoxythiophene?
The InChIKey is OWYSSFNFMLJGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrOS/c1-2-3-4-5-6-7-8-9-10-11-14-18-16-13-12-15(17)19-16/h12-13H,2-11,14H2,1H3.
What are the key properties of 2-bromo-5-dodecoxythiophene?
2-bromo-5-dodecoxythiophene has a molecular weight of 347.36 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-dodecoxythiophene is sourced from PubChem (CID 151403280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).