2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene

C12H9BrCl2S — CID 80530319

IUPAC2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene
SMILESCc1ccc(Br)cc1C(Cl)c1sccc1Cl
InChIInChI=1S/C12H9BrCl2S/c1-7-2-3-8(13)6-9(7)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3
InChIKeyBZVCYLYORPTOBM-UHFFFAOYSA-N
MW336.08 g/mol
LogP5.80
Rot. Bonds2

About 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene

2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene (PubChem CID 80530319) has the molecular formula C12H9BrCl2S and a molecular weight of 336.08 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene
PubChem CID80530319
Molecular FormulaC12H9BrCl2S
Molecular Weight336.08 g/mol
Exact Mass333.90
IUPAC Name2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene
SMILESCc1ccc(Br)cc1C(Cl)c1sccc1Cl
InChIInChI=1S/C12H9BrCl2S/c1-7-2-3-8(13)6-9(7)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3
InChIKeyBZVCYLYORPTOBM-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.08
LogP ≤ 55.80
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

3-bromo-2-[(5-bromo-2-methylphenyl)-chloromethyl]thiophene
CID 80535928
2-[bromo-(5-bromo-2-methylphenyl)methyl]-3-chlorothiophene
CID 80531892
3-chloro-2-[chloro-(2-chloro-4-methylphenyl)methyl]thiophene
CID 106863217
2-[(3-bromo-4-methylphenyl)-chloromethyl]-3-chlorothiophene
CID 81476818
2-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80530251
3-chloro-2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]thiophene
CID 80640930
(5-bromo-2-chlorophenyl)-(3-chlorothiophen-2-yl)methanol
CID 80530430
3-bromo-2-[chloro-(2,5-dibromophenyl)methyl]thiophene
CID 63796464
3-chloro-2-[chloro-(2-fluoro-4-methylphenyl)methyl]thiophene
CID 80530320
3-chloro-2-[chloro-(2-fluoro-5-methylphenyl)methyl]thiophene
CID 80530635
2-chloro-5-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 102764724
1-(5-bromo-2-fluorophenyl)-1-(3-chlorothiophen-2-yl)-N-methylmethanamine
CID 80529266

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene?
The IUPAC name of 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene (CID 80530319) is 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene.
What is the SMILES notation for 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene?
The canonical SMILES for 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene is Cc1ccc(Br)cc1C(Cl)c1sccc1Cl.
What is the InChIKey of 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene?
The InChIKey is BZVCYLYORPTOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2S/c1-7-2-3-8(13)6-9(7)11(15)12-10(14)4-5-16-12/h2-6,11H,1H3.
What are the key properties of 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene?
2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene has a molecular weight of 336.08 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylphenyl)-chloromethyl]-3-chlorothiophene is sourced from PubChem (CID 80530319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).