2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene

C12H9BrCl2S — CID 63444838

IUPAC2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
SMILESCc1ccsc1C(Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9BrCl2S/c1-7-4-5-16-12(7)11(13)8-2-3-9(14)10(15)6-8/h2-6,11H,1H3
InChIKeyASUDNHIPMPVKFY-UHFFFAOYSA-N
MW336.08 g/mol
LogP5.85
Rot. Bonds2

About 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene

2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene (PubChem CID 63444838) has the molecular formula C12H9BrCl2S and a molecular weight of 336.08 g/mol. Its IUPAC name is 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
PubChem CID63444838
Molecular FormulaC12H9BrCl2S
Molecular Weight336.08 g/mol
Exact Mass333.90
IUPAC Name2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
SMILESCc1ccsc1C(Br)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H9BrCl2S/c1-7-4-5-16-12(7)11(13)8-2-3-9(14)10(15)6-8/h2-6,11H,1H3
InChIKeyASUDNHIPMPVKFY-UHFFFAOYSA-N
XLogP5.85
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 ≤ 55.85
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-(3,4-dimethylphenyl)methyl]-3-methylthiophene
CID 63435676
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
CID 80642142
2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
CID 80530329
2-[bromo-(3-chloro-5-methylphenyl)methyl]-3-chlorothiophene
CID 81324150
2-[bromo-(4-phenylphenyl)methyl]-3-methylthiophene
CID 63437840
2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
CID 80531532
4-[bromo-(3,4-dichlorophenyl)methyl]-2-fluoro-1-methylbenzene
CID 55197637
2-[bromo-(5-bromo-2-methylphenyl)methyl]-3-chlorothiophene
CID 80531892
2-bromo-5-[bromo-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80531860
2-[1-chloro-2-(3,4-dichlorophenyl)ethyl]-3-methylthiophene
CID 63531439
2-[chloro-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80530251
6-[bromo-(3-methylthiophen-2-yl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62300385

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene (CID 63444838) is 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene is Cc1ccsc1C(Br)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene?
The InChIKey is ASUDNHIPMPVKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl2S/c1-7-4-5-16-12(7)11(13)8-2-3-9(14)10(15)6-8/h2-6,11H,1H3.
What are the key properties of 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene?
2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene has a molecular weight of 336.08 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 63444838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).