4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane

C14H15ClOS — CID 114826848

IUPAC4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane
SMILESCC1CC(C(Cl)c2csc3ccccc23)CO1
InChIInChI=1S/C14H15ClOS/c1-9-6-10(7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-5,8-10,14H,6-7H2,1H3
InChIKeyVBIORHFZXPKWGG-UHFFFAOYSA-N
MW266.79 g/mol
LogP4.61
Rot. Bonds2

About 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane

4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane (PubChem CID 114826848) has the molecular formula C14H15ClOS and a molecular weight of 266.79 g/mol. Its IUPAC name is 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane.

Molecular Properties

Compound Name4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane
PubChem CID114826848
Molecular FormulaC14H15ClOS
Molecular Weight266.79 g/mol
Exact Mass266.05
IUPAC Name4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane
SMILESCC1CC(C(Cl)c2csc3ccccc23)CO1
InChIInChI=1S/C14H15ClOS/c1-9-6-10(7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-5,8-10,14H,6-7H2,1H3
InChIKeyVBIORHFZXPKWGG-UHFFFAOYSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.79
LogP ≤ 54.61
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-[chloro(cyclohexyl)methyl]-1-benzothiophene;thionyl dichloride
CID 159655560
3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
CID 63432704
4-[chloro-(4-phenylphenyl)methyl]-2-methyloxolane
CID 114826811
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-(1-chloro-2-cyclopropylethyl)-1-benzothiophene
CID 63432700
1-benzothiophen-3-yl-(2-methylcyclopropyl)methanamine
CID 43166668
4-[(4-benzylphenyl)-chloromethyl]-2-methyloxolane
CID 114826999
1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine
CID 104989207
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
(7-bromo-1-benzothiophen-3-yl)-(5-methyloxolan-3-yl)methanamine
CID 114825350
(1R)-1-(1-benzothiophen-3-yl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]methanamine
CID 98219426
3-(1-chloro-2-cyclohexylethyl)-1-benzothiophene
CID 55200427

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane?
The IUPAC name of 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane (CID 114826848) is 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane.
What is the SMILES notation for 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane?
The canonical SMILES for 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane is CC1CC(C(Cl)c2csc3ccccc23)CO1.
What is the InChIKey of 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane?
The InChIKey is VBIORHFZXPKWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClOS/c1-9-6-10(7-16-9)14(15)12-8-17-13-5-3-2-4-11(12)13/h2-5,8-10,14H,6-7H2,1H3.
What are the key properties of 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane?
4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane has a molecular weight of 266.79 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzothiophen-3-yl(chloro)methyl]-2-methyloxolane is sourced from PubChem (CID 114826848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).