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

C13H12BrClS — CID 80530329

IUPAC2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
SMILESCc1cc(C)cc(C(Br)c2sccc2Cl)c1
InChIInChI=1S/C13H12BrClS/c1-8-5-9(2)7-10(6-8)12(14)13-11(15)3-4-16-13/h3-7,12H,1-2H3
InChIKeyNUNCVMSSAHHWFO-UHFFFAOYSA-N
MW315.66 g/mol
LogP5.50
Rot. Bonds2

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

2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene (PubChem CID 80530329) has the molecular formula C13H12BrClS and a molecular weight of 315.66 g/mol. Its IUPAC name is 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene.

Molecular Properties

Compound Name2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
PubChem CID80530329
Molecular FormulaC13H12BrClS
Molecular Weight315.66 g/mol
Exact Mass313.95
IUPAC Name2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene
SMILESCc1cc(C)cc(C(Br)c2sccc2Cl)c1
InChIInChI=1S/C13H12BrClS/c1-8-5-9(2)7-10(6-8)12(14)13-11(15)3-4-16-13/h3-7,12H,1-2H3
InChIKeyNUNCVMSSAHHWFO-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.66
LogP ≤ 55.50
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-chloro-5-methylphenyl)methyl]-3-chlorothiophene
CID 81324150
2-[bromo-(3,4-dichlorophenyl)methyl]-3-methylthiophene
CID 63444838
[(3-chlorothiophen-2-yl)-(3,5-dimethylphenyl)methyl]hydrazine
CID 105286685
2-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-chlorothiophene
CID 80642142
2-[bromo-(4-methoxyphenyl)methyl]-3-chlorothiophene
CID 80531532
2-[bromo-(2-fluoro-5-methylphenyl)methyl]-3-chlorothiophene
CID 80531659
2-[bromo-(5-bromo-2-methylphenyl)methyl]-3-chlorothiophene
CID 80531892
2-[bromo-(3,4-dimethylphenyl)methyl]-3-methylthiophene
CID 63435676
2-bromo-5-[bromo-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80531860
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-(3-chlorothiophen-2-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 80642395

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene?
The IUPAC name of 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene (CID 80530329) is 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene.
What is the SMILES notation for 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene?
The canonical SMILES for 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene is Cc1cc(C)cc(C(Br)c2sccc2Cl)c1.
What is the InChIKey of 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene?
The InChIKey is NUNCVMSSAHHWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClS/c1-8-5-9(2)7-10(6-8)12(14)13-11(15)3-4-16-13/h3-7,12H,1-2H3.
What are the key properties of 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene?
2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene has a molecular weight of 315.66 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,5-dimethylphenyl)methyl]-3-chlorothiophene is sourced from PubChem (CID 80530329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).