3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene

C12H13BrS2 — CID 63440541

IUPAC3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
SMILESCc1ccc(C(Br)c2cc(C)sc2C)s1
InChIInChI=1S/C12H13BrS2/c1-7-4-5-11(15-7)12(13)10-6-8(2)14-9(10)3/h4-6,12H,1-3H3
InChIKeyZDZBBOOKBCQZRQ-UHFFFAOYSA-N
MW301.27 g/mol
LogP5.22
Rot. Bonds2

About 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene

3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene (PubChem CID 63440541) has the molecular formula C12H13BrS2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
PubChem CID63440541
Molecular FormulaC12H13BrS2
Molecular Weight301.27 g/mol
Exact Mass299.96
IUPAC Name3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
SMILESCc1ccc(C(Br)c2cc(C)sc2C)s1
InChIInChI=1S/C12H13BrS2/c1-7-4-5-11(15-7)12(13)10-6-8(2)14-9(10)3/h4-6,12H,1-3H3
InChIKeyZDZBBOOKBCQZRQ-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.27
LogP ≤ 55.22
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-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440927
2-[bromo-(5-bromo-2-fluorophenyl)methyl]-5-methylthiophene
CID 63435784
2-[bromo-(4-bromo-2-chlorophenyl)methyl]-5-methylthiophene
CID 63435870
2-[bromo-(2-bromo-4-chlorophenyl)methyl]-5-methylthiophene
CID 107991587
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
2-[bromo-(2,5-dimethylthiophen-3-yl)methyl]furan
CID 61098751
3-[bromo(thiophen-3-yl)methyl]-2,5-dimethylthiophene
CID 61098752
2-[bromo-(2,3,4-trifluorophenyl)methyl]-5-methylthiophene
CID 79755175
2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
CID 107983493
3-(1-bromo-2-methylpropyl)-2,5-dimethylthiophene
CID 61097945
2-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 105057371

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene (CID 63440541) is 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene is Cc1ccc(C(Br)c2cc(C)sc2C)s1.
What is the InChIKey of 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene?
The InChIKey is ZDZBBOOKBCQZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrS2/c1-7-4-5-11(15-7)12(13)10-6-8(2)14-9(10)3/h4-6,12H,1-3H3.
What are the key properties of 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene?
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene has a molecular weight of 301.27 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene is sourced from PubChem (CID 63440541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).