3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene

C12H12BrClS2 — CID 65278388

IUPAC3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2cc(C)c(C)s2)s1
InChIInChI=1S/C12H12BrClS2/c1-6-4-10(16-8(6)3)11(14)12-9(13)5-7(2)15-12/h4-5,11H,1-3H3
InChIKeyLESKQSXJYGYCQU-UHFFFAOYSA-N
MW335.72 g/mol
LogP5.83
Rot. Bonds2

About 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene

3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene (PubChem CID 65278388) has the molecular formula C12H12BrClS2 and a molecular weight of 335.72 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene
PubChem CID65278388
Molecular FormulaC12H12BrClS2
Molecular Weight335.72 g/mol
Exact Mass333.93
IUPAC Name3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene
SMILESCc1cc(Br)c(C(Cl)c2cc(C)c(C)s2)s1
InChIInChI=1S/C12H12BrClS2/c1-6-4-10(16-8(6)3)11(14)12-9(13)5-7(2)15-12/h4-5,11H,1-3H3
InChIKeyLESKQSXJYGYCQU-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.72
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-[chloro-(5-methylthiophen-2-yl)methyl]-5-methylthiophene
CID 65278499
(3-bromo-5-methylthiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 65279274
5-[(3-bromothiophen-2-yl)-chloromethyl]-2,3-dimethylthiophene
CID 80537402
3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene
CID 131203850
3-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-5-methylthiophene
CID 65278713
3-bromo-2-[chloro-(4-chlorophenyl)methyl]-5-methylthiophene
CID 65278975
5-bromo-6-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 65237904
3-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-5-methylthiophene
CID 107991928
3-bromo-2-[chloro-(2-chlorophenyl)methyl]-5-methylthiophene
CID 65279022
3-bromo-2-[(4-bromo-3-fluorophenyl)-chloromethyl]-5-methylthiophene
CID 65278452
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene (CID 65278388) is 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene is Cc1cc(Br)c(C(Cl)c2cc(C)c(C)s2)s1.
What is the InChIKey of 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene?
The InChIKey is LESKQSXJYGYCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClS2/c1-6-4-10(16-8(6)3)11(14)12-9(13)5-7(2)15-12/h4-5,11H,1-3H3.
What are the key properties of 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene?
3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene has a molecular weight of 335.72 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[chloro-(4,5-dimethylthiophen-2-yl)methyl]-5-methylthiophene is sourced from PubChem (CID 65278388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).