5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene

C10H8BrIS — CID 131053521

IUPAC5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene
SMILESCc1cc2c(I)c(CBr)ccc2s1
InChIInChI=1S/C10H8BrIS/c1-6-4-8-9(13-6)3-2-7(5-11)10(8)12/h2-4H,5H2,1H3
InChIKeyDODRYKIHKUDCRA-UHFFFAOYSA-N
MW367.05 g/mol
LogP4.71
Rot. Bonds1

About 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene

5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene (PubChem CID 131053521) has the molecular formula C10H8BrIS and a molecular weight of 367.05 g/mol. Its IUPAC name is 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene
PubChem CID131053521
Molecular FormulaC10H8BrIS
Molecular Weight367.05 g/mol
Exact Mass365.86
IUPAC Name5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene
SMILESCc1cc2c(I)c(CBr)ccc2s1
InChIInChI=1S/C10H8BrIS/c1-6-4-8-9(13-6)3-2-7(5-11)10(8)12/h2-4H,5H2,1H3
InChIKeyDODRYKIHKUDCRA-UHFFFAOYSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.05
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene?
The IUPAC name of 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene (CID 131053521) is 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene.
What is the SMILES notation for 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene?
The canonical SMILES for 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene is Cc1cc2c(I)c(CBr)ccc2s1.
What is the InChIKey of 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene?
The InChIKey is DODRYKIHKUDCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrIS/c1-6-4-8-9(13-6)3-2-7(5-11)10(8)12/h2-4H,5H2,1H3.
What are the key properties of 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene?
5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene has a molecular weight of 367.05 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-iodo-2-methyl-1-benzothiophene is sourced from PubChem (CID 131053521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).