3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran

C14H11BrOS — CID 55199927

IUPAC3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
SMILESCc1occc1C(Br)c1csc2ccccc12
InChIInChI=1S/C14H11BrOS/c1-9-10(6-7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-8,14H,1H3
InChIKeyHHZFKIUZPBMITN-UHFFFAOYSA-N
MW307.21 g/mol
LogP5.29
Rot. Bonds2

About 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran

3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran (PubChem CID 55199927) has the molecular formula C14H11BrOS and a molecular weight of 307.21 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
PubChem CID55199927
Molecular FormulaC14H11BrOS
Molecular Weight307.21 g/mol
Exact Mass305.97
IUPAC Name3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
SMILESCc1occc1C(Br)c1csc2ccccc12
InChIInChI=1S/C14H11BrOS/c1-9-10(6-7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-8,14H,1H3
InChIKeyHHZFKIUZPBMITN-UHFFFAOYSA-N
XLogP5.29
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.21
LogP ≤ 55.29
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

3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
CID 63437623
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 79731199
2-(1-benzothiophen-3-yl)-1-(2-methylfuran-3-yl)ethanamine
CID 104789815
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360
3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
CID 106855502
3-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene
CID 63441628
2-(1-benzothiophen-3-yl)-N-ethyl-1-(2-methylfuran-3-yl)ethanamine
CID 104790256
N-[1-benzothiophen-3-yl-(2-bromofuran-3-yl)methyl]ethanamine
CID 106851643
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
CID 63441675
1-benzothiophen-3-yl-(2-methylfuran-3-yl)methanone
CID 43463414
3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
CID 63440195

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran?
The IUPAC name of 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran (CID 55199927) is 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran?
The canonical SMILES for 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran is Cc1occc1C(Br)c1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran?
The InChIKey is HHZFKIUZPBMITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrOS/c1-9-10(6-7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-8,14H,1H3.
What are the key properties of 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran?
3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran has a molecular weight of 307.21 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran is sourced from PubChem (CID 55199927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).