1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate

C10H13BF4OS — CID 134895710

IUPAC1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate
SMILESCO[S+]1c2ccccc2CC1C.F[B-](F)(F)F
InChIInChI=1S/C10H13OS.BF4/c1-8-7-9-5-3-4-6-10(9)12(8)11-2;2-1(3,4)5/h3-6,8H,7H2,1-2H3;/q+1;-1
InChIKeyYMYIWZQBDYVWDE-UHFFFAOYSA-N
MW268.08 g/mol
LogP3.47
Rot. Bonds1

About 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate

1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate (PubChem CID 134895710) has the molecular formula C10H13BF4OS and a molecular weight of 268.08 g/mol. Its IUPAC name is 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate
PubChem CID134895710
Molecular FormulaC10H13BF4OS
Molecular Weight268.08 g/mol
Exact Mass268.07
IUPAC Name1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate
SMILESCO[S+]1c2ccccc2CC1C.F[B-](F)(F)F
InChIInChI=1S/C10H13OS.BF4/c1-8-7-9-5-3-4-6-10(9)12(8)11-2;2-1(3,4)5/h3-6,8H,7H2,1-2H3;/q+1;-1
InChIKeyYMYIWZQBDYVWDE-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate?
The IUPAC name of 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate (CID 134895710) is 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate.
What is the SMILES notation for 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate?
The canonical SMILES for 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate is CO[S+]1c2ccccc2CC1C.F[B-](F)(F)F.
What is the InChIKey of 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate?
The InChIKey is YMYIWZQBDYVWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13OS.BF4/c1-8-7-9-5-3-4-6-10(9)12(8)11-2;2-1(3,4)5/h3-6,8H,7H2,1-2H3;/q+1;-1.
What are the key properties of 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate?
1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate has a molecular weight of 268.08 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-methyl-2,3-dihydro-1-benzothiophen-1-ium tetrafluoroborate is sourced from PubChem (CID 134895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).