2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene

C13H12BrClS — CID 63431228

IUPAC2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2cccc(Br)c2)s1
InChIInChI=1S/C13H12BrClS/c1-2-11-6-7-12(16-11)13(15)9-4-3-5-10(14)8-9/h3-8,13H,2H2,1H3
InChIKeyIVZLNBQPWAUAQO-UHFFFAOYSA-N
MW315.66 g/mol
LogP5.40
Rot. Bonds3

About 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene

2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene (PubChem CID 63431228) has the molecular formula C13H12BrClS and a molecular weight of 315.66 g/mol. Its IUPAC name is 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene
PubChem CID63431228
Molecular FormulaC13H12BrClS
Molecular Weight315.66 g/mol
Exact Mass313.95
IUPAC Name2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene
SMILESCCc1ccc(C(Cl)c2cccc(Br)c2)s1
InChIInChI=1S/C13H12BrClS/c1-2-11-6-7-12(16-11)13(15)9-4-3-5-10(14)8-9/h3-8,13H,2H2,1H3
InChIKeyIVZLNBQPWAUAQO-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.66
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[chloro-(3-chlorophenyl)methyl]-5-ethylthiophene
CID 63430949
(3-bromophenyl)-(5-ethylthiophen-2-yl)methanamine
CID 43198306
(1R)-1-(3-bromophenyl)-N-[1-(5-ethylthiophen-2-yl)ethyl]ethanamine
CID 81382264
3-amino-2-(3-bromophenyl)-1-(5-ethylthiophen-2-yl)propan-1-ol
CID 65187866
2-bromo-5-[chloro-(5-ethylthiophen-2-yl)methyl]thiophene
CID 63431036
1-(3-bromophenyl)-2-(5-ethylthiophen-2-yl)ethanol
CID 62606304
2-[chloro-(4-fluorophenyl)methyl]-5-ethylthiophene
CID 63431184
2-[chloro-(3-chloro-5-methylphenyl)methyl]-5-ethylthiophene
CID 81324476
2-[(2-bromo-5-methylphenyl)-chloromethyl]-5-ethylthiophene
CID 81111630
2-[(3-bromo-2,4,6-trimethylphenyl)-chloromethyl]-5-ethylthiophene
CID 114249314
2-[bromo-(5-bromo-2-chlorophenyl)methyl]-5-ethylthiophene
CID 63439227
2-benzhydryl-5-ethylthiophene
CID 177490577

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene?
The IUPAC name of 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene (CID 63431228) is 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene.
What is the SMILES notation for 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene?
The canonical SMILES for 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene is CCc1ccc(C(Cl)c2cccc(Br)c2)s1.
What is the InChIKey of 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene?
The InChIKey is IVZLNBQPWAUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClS/c1-2-11-6-7-12(16-11)13(15)9-4-3-5-10(14)8-9/h3-8,13H,2H2,1H3.
What are the key properties of 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene?
2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene has a molecular weight of 315.66 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)-chloromethyl]-5-ethylthiophene is sourced from PubChem (CID 63431228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).