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

C14H12Br2OS — CID 65278725

IUPAC3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(Br)c(C(Br)C2COc3ccccc32)s1
InChIInChI=1S/C14H12Br2OS/c1-8-6-11(15)14(18-8)13(16)10-7-17-12-5-3-2-4-9(10)12/h2-6,10,13H,7H2,1H3
InChIKeyBQYWXZGDXAKWJH-UHFFFAOYSA-N
MW388.12 g/mol
LogP5.43
Rot. Bonds2

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

3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (PubChem CID 65278725) has the molecular formula C14H12Br2OS and a molecular weight of 388.12 g/mol. Its IUPAC name is 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
PubChem CID65278725
Molecular FormulaC14H12Br2OS
Molecular Weight388.12 g/mol
Exact Mass385.90
IUPAC Name3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(Br)c(C(Br)C2COc3ccccc32)s1
InChIInChI=1S/C14H12Br2OS/c1-8-6-11(15)14(18-8)13(16)10-7-17-12-5-3-2-4-9(10)12/h2-6,10,13H,7H2,1H3
InChIKeyBQYWXZGDXAKWJH-UHFFFAOYSA-N
XLogP5.43
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 ≤ 55.43
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

1-(2,3-dihydro-1-benzofuran-3-yl)-1-(3,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 81156280
3-[bromo-(3-chlorothiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran
CID 80530451
N-[2,3-dihydro-1-benzofuran-3-yl-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81163668
4-[bromo-(3-bromothiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 80536724
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 103396536
(2,5-dibromo-4-methylphenyl)-(2,3-dihydro-1-benzofuran-3-yl)methanol
CID 81473974
4-[chloro-(3,5-dimethylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromene
CID 81158637
4-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]oxane
CID 65278822
(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethanamine
CID 96839651
[2,3-dihydro-1-benzofuran-3-yl-(5-methylthiophen-3-yl)methyl]hydrazine
CID 105262790
3,4-dihydro-2H-chromen-4-yl-(2,5-dimethylthiophen-3-yl)methanol
CID 55225890
3-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 115484743

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran (CID 65278725) is 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is Cc1cc(Br)c(C(Br)C2COc3ccccc32)s1.
What is the InChIKey of 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is BQYWXZGDXAKWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2OS/c1-8-6-11(15)14(18-8)13(16)10-7-17-12-5-3-2-4-9(10)12/h2-6,10,13H,7H2,1H3.
What are the key properties of 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran?
3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 388.12 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 65278725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).