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

C11H10BrClS2 — CID 131203850

IUPAC3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene
SMILESCc1csc(C(Cl)c2sc(C)cc2Br)c1
InChIInChI=1S/C11H10BrClS2/c1-6-3-9(14-5-6)10(13)11-8(12)4-7(2)15-11/h3-5,10H,1-2H3
InChIKeyRPUARDFWFOAZJT-UHFFFAOYSA-N
MW321.69 g/mol
LogP5.52
Rot. Bonds2

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

3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene (PubChem CID 131203850) has the molecular formula C11H10BrClS2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene
PubChem CID131203850
Molecular FormulaC11H10BrClS2
Molecular Weight321.69 g/mol
Exact Mass319.91
IUPAC Name3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene
SMILESCc1csc(C(Cl)c2sc(C)cc2Br)c1
InChIInChI=1S/C11H10BrClS2/c1-6-3-9(14-5-6)10(13)11-8(12)4-7(2)15-11/h3-5,10H,1-2H3
InChIKeyRPUARDFWFOAZJT-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.69
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene?
The IUPAC name of 3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene (CID 131203850) is 3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene?
The canonical SMILES for 3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene is Cc1csc(C(Cl)c2sc(C)cc2Br)c1.
What is the InChIKey of 3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene?
The InChIKey is RPUARDFWFOAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClS2/c1-6-3-9(14-5-6)10(13)11-8(12)4-7(2)15-11/h3-5,10H,1-2H3.
What are the key properties of 3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene?
3-bromo-2-[chloro-(4-methylthiophen-2-yl)methyl]-5-methylthiophene has a molecular weight of 321.69 g/mol, XLogP of 5.52, 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-methylthiophen-2-yl)methyl]-5-methylthiophene is sourced from PubChem (CID 131203850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).