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

C15H19ClOS — CID 79224281

IUPAC4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane
SMILESClCC1(CC2Cc3ccccc3S2)CCOCC1
InChIInChI=1S/C15H19ClOS/c16-11-15(5-7-17-8-6-15)10-13-9-12-3-1-2-4-14(12)18-13/h1-4,13H,5-11H2
InChIKeyKBQAKJBXDMVTJF-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.13
Rot. Bonds3

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

4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane (PubChem CID 79224281) has the molecular formula C15H19ClOS and a molecular weight of 282.84 g/mol. Its IUPAC name is 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane.

Molecular Properties

Compound Name4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane
PubChem CID79224281
Molecular FormulaC15H19ClOS
Molecular Weight282.84 g/mol
Exact Mass282.08
IUPAC Name4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane
SMILESClCC1(CC2Cc3ccccc3S2)CCOCC1
InChIInChI=1S/C15H19ClOS/c16-11-15(5-7-17-8-6-15)10-13-9-12-3-1-2-4-14(12)18-13/h1-4,13H,5-11H2
InChIKeyKBQAKJBXDMVTJF-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.13
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

N-[[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 79228111
[3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxan-3-yl]methanamine
CID 103718556
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)cyclopropan-1-amine
CID 79223158
4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,2,6,6-tetramethylmorpholine
CID 102745315
4-benzyl-4-(chloromethyl)oxane
CID 66033304
3-(2-chlorophenyl)-3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azetidine
CID 79460685
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylcyclohexan-1-amine
CID 79224377
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)piperidine
CID 18545992
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)azocane
CID 79319950
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-propan-2-ylazetidine
CID 79452464
2-[2-(chloromethyl)pentyl]-2,3-dihydro-1-benzothiophene
CID 79224178
1-[[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]methyl]cyclopentan-1-ol
CID 114952497

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane?
The IUPAC name of 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane (CID 79224281) is 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane.
What is the SMILES notation for 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane?
The canonical SMILES for 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane is ClCC1(CC2Cc3ccccc3S2)CCOCC1.
What is the InChIKey of 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane?
The InChIKey is KBQAKJBXDMVTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClOS/c16-11-15(5-7-17-8-6-15)10-13-9-12-3-1-2-4-14(12)18-13/h1-4,13H,5-11H2.
What are the key properties of 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane?
4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane has a molecular weight of 282.84 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)oxane is sourced from PubChem (CID 79224281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).