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

C17H13BrOS — CID 63447822

IUPAC5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran
SMILESBrC(c1ccc2c(c1)COC2)c1cc2ccccc2s1
InChIInChI=1S/C17H13BrOS/c18-17(12-5-6-13-9-19-10-14(13)7-12)16-8-11-3-1-2-4-15(11)20-16/h1-8,17H,9-10H2
InChIKeyTYZJVUPRWZRCHI-UHFFFAOYSA-N
MW345.26 g/mol
LogP5.42
Rot. Bonds2

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

5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran (PubChem CID 63447822) has the molecular formula C17H13BrOS and a molecular weight of 345.26 g/mol. Its IUPAC name is 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran.

Molecular Properties

Compound Name5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran
PubChem CID63447822
Molecular FormulaC17H13BrOS
Molecular Weight345.26 g/mol
Exact Mass343.99
IUPAC Name5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran
SMILESBrC(c1ccc2c(c1)COC2)c1cc2ccccc2s1
InChIInChI=1S/C17H13BrOS/c18-17(12-5-6-13-9-19-10-14(13)7-12)16-8-11-3-1-2-4-15(11)20-16/h1-8,17H,9-10H2
InChIKeyTYZJVUPRWZRCHI-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.26
LogP ≤ 55.42
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 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran?
The IUPAC name of 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran (CID 63447822) is 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran.
What is the SMILES notation for 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran?
The canonical SMILES for 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran is BrC(c1ccc2c(c1)COC2)c1cc2ccccc2s1.
What is the InChIKey of 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran?
The InChIKey is TYZJVUPRWZRCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrOS/c18-17(12-5-6-13-9-19-10-14(13)7-12)16-8-11-3-1-2-4-15(11)20-16/h1-8,17H,9-10H2.
What are the key properties of 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran?
5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran has a molecular weight of 345.26 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran is sourced from PubChem (CID 63447822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).