2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene

C14H14BrClS — CID 106862993

IUPAC2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2ccc(C)cc2Cl)s1
InChIInChI=1S/C14H14BrClS/c1-3-10-5-7-13(17-10)14(15)11-6-4-9(2)8-12(11)16/h4-8,14H,3H2,1-2H3
InChIKeyOWRMEPSUQWZTDG-UHFFFAOYSA-N
MW329.69 g/mol
LogP5.76
Rot. Bonds3

About 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene

2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene (PubChem CID 106862993) has the molecular formula C14H14BrClS and a molecular weight of 329.69 g/mol. Its IUPAC name is 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene
PubChem CID106862993
Molecular FormulaC14H14BrClS
Molecular Weight329.69 g/mol
Exact Mass327.97
IUPAC Name2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2ccc(C)cc2Cl)s1
InChIInChI=1S/C14H14BrClS/c1-3-10-5-7-13(17-10)14(15)11-6-4-9(2)8-12(11)16/h4-8,14H,3H2,1-2H3
InChIKeyOWRMEPSUQWZTDG-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.69
LogP ≤ 55.76
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-bromo-2-chlorophenyl)methyl]-5-ethylthiophene
CID 63439227
2-[bromo-(2-chloro-4,5-difluorophenyl)methyl]-5-ethylthiophene
CID 107477597
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene
CID 107991596
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
CID 63439268
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440927
2-bromo-5-[bromo-(2-chloro-4-methylphenyl)methyl]-3-chlorothiophene
CID 106863221
2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 63439491
5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764860
2-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-5-ethylthiophene
CID 107333358
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-5-methylthiophene
CID 63435870
2-[(2-bromo-5-methylphenyl)-chloromethyl]-5-ethylthiophene
CID 81111630
2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene
CID 63438170

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene (CID 106862993) is 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene is CCc1ccc(C(Br)c2ccc(C)cc2Cl)s1.
What is the InChIKey of 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene?
The InChIKey is OWRMEPSUQWZTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClS/c1-3-10-5-7-13(17-10)14(15)11-6-4-9(2)8-12(11)16/h4-8,14H,3H2,1-2H3.
What are the key properties of 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene?
2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene has a molecular weight of 329.69 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 106862993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).