4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane

C15H19BrOS — CID 79226239

IUPAC4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane
SMILESBrCC1(CC2CSc3ccccc32)CCOCC1
InChIInChI=1S/C15H19BrOS/c16-11-15(5-7-17-8-6-15)9-12-10-18-14-4-2-1-3-13(12)14/h1-4,12H,5-11H2
InChIKeyUDYYLUOOTVNBEV-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.46
Rot. Bonds3

About 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane

4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane (PubChem CID 79226239) has the molecular formula C15H19BrOS and a molecular weight of 327.29 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane
PubChem CID79226239
Molecular FormulaC15H19BrOS
Molecular Weight327.29 g/mol
Exact Mass326.03
IUPAC Name4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane
SMILESBrCC1(CC2CSc3ccccc32)CCOCC1
InChIInChI=1S/C15H19BrOS/c16-11-15(5-7-17-8-6-15)9-12-10-18-14-4-2-1-3-13(12)14/h1-4,12H,5-11H2
InChIKeyUDYYLUOOTVNBEV-UHFFFAOYSA-N
XLogP4.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.46
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-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxan-3-yl]methanol
CID 103718589
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclohexyl]methyl]propan-2-amine
CID 79215623
[3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methyloxolan-3-yl]methanol
CID 114535590
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)cyclopentyl]methyl]-2-methylpropan-1-amine
CID 79215728
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methyloxan-4-amine
CID 79320051
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
[2-cyclopropyl-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxolan-3-yl]methanamine
CID 104509416
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylcyclopentan-1-amine
CID 79226082
3-[(3-chloro-1-methylcyclopentyl)methyl]-2,3-dihydro-1-benzothiophene
CID 116540293
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79218173
3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79220646
3-cyclopentyl-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azetidine
CID 112571268

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane?
The IUPAC name of 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane (CID 79226239) is 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane.
What is the SMILES notation for 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane?
The canonical SMILES for 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane is BrCC1(CC2CSc3ccccc32)CCOCC1.
What is the InChIKey of 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane?
The InChIKey is UDYYLUOOTVNBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrOS/c16-11-15(5-7-17-8-6-15)9-12-10-18-14-4-2-1-3-13(12)14/h1-4,12H,5-11H2.
What are the key properties of 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane?
4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane has a molecular weight of 327.29 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)oxane is sourced from PubChem (CID 79226239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).