4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene

C11H11BrS2 — CID 131096710

IUPAC4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc(CBr)c2cc(C)sc12
InChIInChI=1S/C11H11BrS2/c1-7-5-9-8(6-12)3-4-10(13-2)11(9)14-7/h3-5H,6H2,1-2H3
InChIKeyWFYHVVARMAMUPY-UHFFFAOYSA-N
MW287.25 g/mol
LogP4.83
Rot. Bonds2

About 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene

4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene (PubChem CID 131096710) has the molecular formula C11H11BrS2 and a molecular weight of 287.25 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene
PubChem CID131096710
Molecular FormulaC11H11BrS2
Molecular Weight287.25 g/mol
Exact Mass285.95
IUPAC Name4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc(CBr)c2cc(C)sc12
InChIInChI=1S/C11H11BrS2/c1-7-5-9-8(6-12)3-4-10(13-2)11(9)14-7/h3-5H,6H2,1-2H3
InChIKeyWFYHVVARMAMUPY-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene?
The IUPAC name of 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene (CID 131096710) is 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene is CSc1ccc(CBr)c2cc(C)sc12.
What is the InChIKey of 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene?
The InChIKey is WFYHVVARMAMUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrS2/c1-7-5-9-8(6-12)3-4-10(13-2)11(9)14-7/h3-5H,6H2,1-2H3.
What are the key properties of 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene?
4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene has a molecular weight of 287.25 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-methyl-7-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131096710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).