3-[1-benzothiophen-3-yl(bromo)methyl]oxolane

C13H13BrOS — CID 61276898

IUPAC3-[1-benzothiophen-3-yl(bromo)methyl]oxolane
SMILESBrC(c1csc2ccccc12)C1CCOC1
InChIInChI=1S/C13H13BrOS/c14-13(9-5-6-15-7-9)11-8-16-12-4-2-1-3-10(11)12/h1-4,8-9,13H,5-7H2
InChIKeyKAQHNCVUYRPWLY-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.37
Rot. Bonds2

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

3-[1-benzothiophen-3-yl(bromo)methyl]oxolane (PubChem CID 61276898) has the molecular formula C13H13BrOS and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-[1-benzothiophen-3-yl(bromo)methyl]oxolane.

Molecular Properties

Compound Name3-[1-benzothiophen-3-yl(bromo)methyl]oxolane
PubChem CID61276898
Molecular FormulaC13H13BrOS
Molecular Weight297.22 g/mol
Exact Mass295.99
IUPAC Name3-[1-benzothiophen-3-yl(bromo)methyl]oxolane
SMILESBrC(c1csc2ccccc12)C1CCOC1
InChIInChI=1S/C13H13BrOS/c14-13(9-5-6-15-7-9)11-8-16-12-4-2-1-3-10(11)12/h1-4,8-9,13H,5-7H2
InChIKeyKAQHNCVUYRPWLY-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.37
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-benzothiophen-3-yl(oxolan-3-yl)methanamine
CID 61273197
3-[bromo(cyclooctyl)methyl]-1-benzothiophene
CID 65020600
1-(1-benzothiophen-3-yl)-N-methyl-1-(oxan-4-yl)methanamine
CID 55131784
2-(1-benzothiophen-3-yl)-1-(oxolan-3-yl)ethanamine
CID 65330130
3-(dibromomethyl)-1-benzothiophene
CID 175195145
(S)-1-benzothiophen-3-yl(cyclopropyl)methanamine;hydrochloride
CID 171224597
2-[1-benzothiophen-3-yl(bromo)methyl]thiane 1,1-dioxide
CID 104521507
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
N-(1-benzothiophen-3-yl)oxolan-3-amine
CID 115969854
3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
CID 63432700
(S)-1-benzothiophen-3-yl(cyclohexyl)methanamine;hydrochloride
CID 171224599
4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane
CID 114826848

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-3-yl(bromo)methyl]oxolane?
The IUPAC name of 3-[1-benzothiophen-3-yl(bromo)methyl]oxolane (CID 61276898) is 3-[1-benzothiophen-3-yl(bromo)methyl]oxolane.
What is the SMILES notation for 3-[1-benzothiophen-3-yl(bromo)methyl]oxolane?
The canonical SMILES for 3-[1-benzothiophen-3-yl(bromo)methyl]oxolane is BrC(c1csc2ccccc12)C1CCOC1.
What is the InChIKey of 3-[1-benzothiophen-3-yl(bromo)methyl]oxolane?
The InChIKey is KAQHNCVUYRPWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrOS/c14-13(9-5-6-15-7-9)11-8-16-12-4-2-1-3-10(11)12/h1-4,8-9,13H,5-7H2.
What are the key properties of 3-[1-benzothiophen-3-yl(bromo)methyl]oxolane?
3-[1-benzothiophen-3-yl(bromo)methyl]oxolane has a molecular weight of 297.22 g/mol, XLogP of 4.37, 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]oxolane is sourced from PubChem (CID 61276898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).