2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

C14H12Br2OS — CID 65278611

IUPAC2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(Br)c(C(Br)C2Cc3ccccc3O2)s1
InChIInChI=1S/C14H12Br2OS/c1-8-6-10(15)14(18-8)13(16)12-7-9-4-2-3-5-11(9)17-12/h2-6,12-13H,7H2,1H3
InChIKeyPKYIHHFXWTYLQW-UHFFFAOYSA-N
MW388.12 g/mol
LogP5.26
Rot. Bonds2

About 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran

2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 65278611) has the molecular formula C14H12Br2OS and a molecular weight of 388.12 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID65278611
Molecular FormulaC14H12Br2OS
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(Br)c(C(Br)C2Cc3ccccc3O2)s1
InChIInChI=1S/C14H12Br2OS/c1-8-6-10(15)14(18-8)13(16)12-7-9-4-2-3-5-11(9)17-12/h2-6,12-13H,7H2,1H3
InChIKeyPKYIHHFXWTYLQW-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.12
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (CID 65278611) is 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is Cc1cc(Br)c(C(Br)C2Cc3ccccc3O2)s1.
What is the InChIKey of 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is PKYIHHFXWTYLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2OS/c1-8-6-10(15)14(18-8)13(16)12-7-9-4-2-3-5-11(9)17-12/h2-6,12-13H,7H2,1H3.
What are the key properties of 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 388.12 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 65278611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).