3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene

C13H11BrCl2S — CID 55200123

IUPAC3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
SMILESCc1ccc(C(Br)c2cc(Cl)sc2Cl)cc1C
InChIInChI=1S/C13H11BrCl2S/c1-7-3-4-9(5-8(7)2)12(14)10-6-11(15)17-13(10)16/h3-6,12H,1-2H3
InChIKeyCTRKIBXLSNONPC-UHFFFAOYSA-N
MW350.11 g/mol
LogP6.16
Rot. Bonds2

About 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene

3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene (PubChem CID 55200123) has the molecular formula C13H11BrCl2S and a molecular weight of 350.11 g/mol. Its IUPAC name is 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene.

Molecular Properties

Compound Name3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
PubChem CID55200123
Molecular FormulaC13H11BrCl2S
Molecular Weight350.11 g/mol
Exact Mass347.91
IUPAC Name3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
SMILESCc1ccc(C(Br)c2cc(Cl)sc2Cl)cc1C
InChIInChI=1S/C13H11BrCl2S/c1-7-3-4-9(5-8(7)2)12(14)10-6-11(15)17-13(10)16/h3-6,12H,1-2H3
InChIKeyCTRKIBXLSNONPC-UHFFFAOYSA-N
XLogP6.16
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 ≤ 56.16
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-(4-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 63444952
3-[bromo-(4-ethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444720
3-[bromo-(2,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444945
3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
CID 63445127
3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 55197831
3-[(3-bromo-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 81476245
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964828
(2,5-dichlorothiophen-3-yl)-(3-methoxy-4-methylphenyl)methanamine
CID 43344866
2,5-dichloro-3-[chloro-(4-methylphenyl)methyl]thiophene
CID 63436429
3-[bromo-(4-bromo-2-chlorophenyl)methyl]-2,5-dichlorothiophene
CID 63444900
4-[bromo-(2-methylsulfanylphenyl)methyl]-1,2-dimethylbenzene
CID 79217999
3-(1-bromo-2-methylpropyl)-2,5-dichlorothiophene
CID 63444629

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene?
The IUPAC name of 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene (CID 55200123) is 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene.
What is the SMILES notation for 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene?
The canonical SMILES for 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene is Cc1ccc(C(Br)c2cc(Cl)sc2Cl)cc1C.
What is the InChIKey of 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene?
The InChIKey is CTRKIBXLSNONPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2S/c1-7-3-4-9(5-8(7)2)12(14)10-6-11(15)17-13(10)16/h3-6,12H,1-2H3.
What are the key properties of 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene?
3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene has a molecular weight of 350.11 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene is sourced from PubChem (CID 55200123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).