2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene

C13H12BrClS — CID 63441693

IUPAC2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene
SMILESCc1ccccc1CC(Br)c1ccc(Cl)s1
InChIInChI=1S/C13H12BrClS/c1-9-4-2-3-5-10(9)8-11(14)12-6-7-13(15)16-12/h2-7,11H,8H2,1H3
InChIKeyRMBURTIALJERAQ-UHFFFAOYSA-N
MW315.66 g/mol
LogP5.39
Rot. Bonds3

About 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene

2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene (PubChem CID 63441693) has the molecular formula C13H12BrClS and a molecular weight of 315.66 g/mol. Its IUPAC name is 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene.

Molecular Properties

Compound Name2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene
PubChem CID63441693
Molecular FormulaC13H12BrClS
Molecular Weight315.66 g/mol
Exact Mass313.95
IUPAC Name2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene
SMILESCc1ccccc1CC(Br)c1ccc(Cl)s1
InChIInChI=1S/C13H12BrClS/c1-9-4-2-3-5-10(9)8-11(14)12-6-7-13(15)16-12/h2-7,11H,8H2,1H3
InChIKeyRMBURTIALJERAQ-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
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

2-bromo-5-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylthiophene
CID 79996862
1-(5-chlorothiophen-2-yl)-3-(2-methylphenyl)propan-1-ol
CID 105119687
2-[1-bromo-2-(2-methylphenyl)ethyl]-3,5-dimethylthiophene
CID 81158290
2-[1-chloro-2-(2-methylphenyl)ethyl]-5-methylthiophene
CID 63430609
1-(5-chlorothiophen-2-yl)-N-ethyl-3-(2-methylphenyl)propan-2-amine
CID 62603564
1-(5-chlorothiophen-2-yl)-3-(2-methylphenyl)-N-propylpropan-1-amine
CID 105173534
1-[1-bromo-2-(2-methylphenyl)ethyl]-2,3,4,5,6-pentafluorobenzene
CID 63544372
1-[1-bromo-2-(2-methylphenyl)ethyl]-2-chloro-4-fluorobenzene
CID 63544531
1-(2-chlorophenyl)-N-[1-(5-chlorothiophen-2-yl)ethyl]propan-2-amine
CID 43677459
2-bromo-1-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylbenzene
CID 114024046
2-(1-bromoethyl)-5-chlorothiophene
CID 61096745
2-[1-chloro-2-(2-methylphenyl)ethyl]-5-ethylthiophene
CID 63430769

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene?
The IUPAC name of 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene (CID 63441693) is 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene.
What is the SMILES notation for 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene?
The canonical SMILES for 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene is Cc1ccccc1CC(Br)c1ccc(Cl)s1.
What is the InChIKey of 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene?
The InChIKey is RMBURTIALJERAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClS/c1-9-4-2-3-5-10(9)8-11(14)12-6-7-13(15)16-12/h2-7,11H,8H2,1H3.
What are the key properties of 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene?
2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene has a molecular weight of 315.66 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(2-methylphenyl)ethyl]-5-chlorothiophene is sourced from PubChem (CID 63441693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).