2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene

C15H16BrClS — CID 63431686

IUPAC2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene
SMILESCCCCc1ccc(C(Cl)c2ccc(Br)s2)cc1
InChIInChI=1S/C15H16BrClS/c1-2-3-4-11-5-7-12(8-6-11)15(17)13-9-10-14(16)18-13/h5-10,15H,2-4H2,1H3
InChIKeyIAOMTURMVSGEFO-UHFFFAOYSA-N
MW343.72 g/mol
LogP6.18
Rot. Bonds5

About 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene

2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene (PubChem CID 63431686) has the molecular formula C15H16BrClS and a molecular weight of 343.72 g/mol. Its IUPAC name is 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene
PubChem CID63431686
Molecular FormulaC15H16BrClS
Molecular Weight343.72 g/mol
Exact Mass341.98
IUPAC Name2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene
SMILESCCCCc1ccc(C(Cl)c2ccc(Br)s2)cc1
InChIInChI=1S/C15H16BrClS/c1-2-3-4-11-5-7-12(8-6-11)15(17)13-9-10-14(16)18-13/h5-10,15H,2-4H2,1H3
InChIKeyIAOMTURMVSGEFO-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.72
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-2-yl)-(4-butylphenyl)methyl]propan-1-amine
CID 43496386
2-chloro-5-[chloro-(4-propylphenyl)methyl]thiophene
CID 63432524
2-bromo-5-[chloro-(4-propan-2-yloxyphenyl)methyl]thiophene
CID 63432334
2-[(4-butylphenyl)-chloromethyl]-4-methoxythiophene
CID 81123622
1-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
2-bromo-5-[chloro-(5-ethylthiophen-2-yl)methyl]thiophene
CID 63431036
2-bromo-1-[(4-butylphenyl)-chloromethyl]-4-fluorobenzene
CID 63431902
2-bromo-5-(1-chlorobutyl)thiophene
CID 61085689
1-(1-bromo-2-ethylbutyl)-4-butylbenzene
CID 55199725
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
CID 63431815

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene?
The IUPAC name of 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene (CID 63431686) is 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene?
The canonical SMILES for 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene is CCCCc1ccc(C(Cl)c2ccc(Br)s2)cc1.
What is the InChIKey of 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene?
The InChIKey is IAOMTURMVSGEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClS/c1-2-3-4-11-5-7-12(8-6-11)15(17)13-9-10-14(16)18-13/h5-10,15H,2-4H2,1H3.
What are the key properties of 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene?
2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene has a molecular weight of 343.72 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(4-butylphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 63431686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).