2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene

C13H11Br2ClS — CID 107991596

IUPAC2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C13H11Br2ClS/c1-2-9-4-6-12(17-9)13(15)10-5-3-8(16)7-11(10)14/h3-7,13H,2H2,1H3
InChIKeyYLDNMNZZCGQQIZ-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.21
Rot. Bonds3

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

2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene (PubChem CID 107991596) has the molecular formula C13H11Br2ClS and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene
PubChem CID107991596
Molecular FormulaC13H11Br2ClS
Molecular Weight394.56 g/mol
Exact Mass391.86
IUPAC Name2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2ccc(Cl)cc2Br)s1
InChIInChI=1S/C13H11Br2ClS/c1-2-9-4-6-12(17-9)13(15)10-5-3-8(16)7-11(10)14/h3-7,13H,2H2,1H3
InChIKeyYLDNMNZZCGQQIZ-UHFFFAOYSA-N
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.21
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-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
CID 107991587
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-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 106862993
2-[bromo-[4-bromo-2-(trifluoromethyl)phenyl]methyl]-5-ethylthiophene
CID 107333358
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
CID 63439268
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440927
3-bromo-5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-methylthiophene
CID 102835721
5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764860
2-[chloro-(5-chloro-2-fluorophenyl)methyl]-5-ethylthiophene
CID 63430815
(5-chloro-2-fluorophenyl)-(5-ethylthiophen-2-yl)methanol
CID 61101728
2-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]-5-ethylthiophene
CID 63430917

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene (CID 107991596) is 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene is CCc1ccc(C(Br)c2ccc(Cl)cc2Br)s1.
What is the InChIKey of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene?
The InChIKey is YLDNMNZZCGQQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS/c1-2-9-4-6-12(17-9)13(15)10-5-3-8(16)7-11(10)14/h3-7,13H,2H2,1H3.
What are the key properties of 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene?
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene has a molecular weight of 394.56 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 107991596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).