2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene

C13H11BrCl2S — CID 107992087

IUPAC2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C13H11BrCl2S/c1-7-5-8(2)17-13(7)12(16)9-3-4-11(15)10(14)6-9/h3-6,12H,1-2H3
InChIKeyQBIITGCJCSBFBG-UHFFFAOYSA-N
MW350.11 g/mol
LogP6.11
Rot. Bonds2

About 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene

2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene (PubChem CID 107992087) has the molecular formula C13H11BrCl2S and a molecular weight of 350.11 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene
PubChem CID107992087
Molecular FormulaC13H11BrCl2S
Molecular Weight350.11 g/mol
Exact Mass347.91
IUPAC Name2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Cl)c2ccc(Cl)c(Br)c2)s1
InChIInChI=1S/C13H11BrCl2S/c1-7-5-8(2)17-13(7)12(16)9-3-4-11(15)10(14)6-9/h3-6,12H,1-2H3
InChIKeyQBIITGCJCSBFBG-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.11
LogP ≤ 56.11
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-[(3-bromo-4-methylphenyl)-chloromethyl]-3,5-dimethylthiophene
CID 81476170
2-[chloro-(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylthiophene
CID 107992088
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713
3-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-5-methylthiophene
CID 82879562
2-[chloro-(3-methylphenyl)methyl]-3,5-dimethylthiophene
CID 81157528
3-bromo-2-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
CID 65278975
(4-bromo-3-chlorophenyl)-(3,5-dimethylthiophen-2-yl)methanamine
CID 81290487
3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 65278452
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 81476818
2-bromo-4-[chloro-(3,4-dichlorophenyl)methyl]-1-methylbenzene
CID 81476163
3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan
CID 81158093
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene (CID 107992087) is 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Cl)c2ccc(Cl)c(Br)c2)s1.
What is the InChIKey of 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene?
The InChIKey is QBIITGCJCSBFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2S/c1-7-5-8(2)17-13(7)12(16)9-3-4-11(15)10(14)6-9/h3-6,12H,1-2H3.
What are the key properties of 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene?
2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene has a molecular weight of 350.11 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chlorophenyl)-chloromethyl]-3,5-dimethylthiophene is sourced from PubChem (CID 107992087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).