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

C12H12BrClS2 — CID 79997347

IUPAC2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
SMILESCc1cc(C(Cl)c2cc(C)c(Br)s2)c(C)s1
InChIInChI=1S/C12H12BrClS2/c1-6-4-10(16-12(6)13)11(14)9-5-7(2)15-8(9)3/h4-5,11H,1-3H3
InChIKeyKKKRJZYWYINOJQ-UHFFFAOYSA-N
MW335.72 g/mol
LogP5.83
Rot. Bonds2

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

2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene (PubChem CID 79997347) has the molecular formula C12H12BrClS2 and a molecular weight of 335.72 g/mol. Its IUPAC name is 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
PubChem CID79997347
Molecular FormulaC12H12BrClS2
Molecular Weight335.72 g/mol
Exact Mass333.93
IUPAC Name2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
SMILESCc1cc(C(Cl)c2cc(C)c(Br)s2)c(C)s1
InChIInChI=1S/C12H12BrClS2/c1-6-4-10(16-12(6)13)11(14)9-5-7(2)15-8(9)3/h4-5,11H,1-3H3
InChIKeyKKKRJZYWYINOJQ-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'}

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Related Compounds

3-[(5-bromothiophen-2-yl)-chloromethyl]-2,5-dimethylthiophene
CID 63432587
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-[(4-bromo-2-methylphenyl)-chloromethyl]-3-methylthiophene
CID 79992124
2-bromo-5-[chloro-(2-fluoro-3-methylphenyl)methyl]-3-methylthiophene
CID 81477529
2-bromo-5-(1-chloro-2-methylpropyl)-3-methylthiophene
CID 79991257
2-bromo-5-[(5-bromothiophen-2-yl)-chloromethyl]-3-methylthiophene
CID 79997011
5-bromo-6-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-1,3-dihydrobenzimidazol-2-one
CID 79997266
2-bromo-5-[(2-bromo-4-fluorophenyl)-chloromethyl]-3-methylthiophene
CID 79991791
2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
CID 79996665
2-bromo-5-[chloro-(2,3,4-trimethoxyphenyl)methyl]-3-methylthiophene
CID 79999407
3-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,4,5-trimethylfuran
CID 79991587
2-bromo-5-(1-chloro-2,2-difluoroethyl)-3-methylthiophene
CID 103514612

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene (CID 79997347) is 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene is Cc1cc(C(Cl)c2cc(C)c(Br)s2)c(C)s1.
What is the InChIKey of 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene?
The InChIKey is KKKRJZYWYINOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClS2/c1-6-4-10(16-12(6)13)11(14)9-5-7(2)15-8(9)3/h4-5,11H,1-3H3.
What are the key properties of 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene?
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-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 2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene is sourced from PubChem (CID 79997347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).