methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate

C7H11BF4O2S — CID 10037533

IUPACmethyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate
SMILESCOC(=O)C1=CC[S+](C)C1.F[B-](F)(F)F
InChIInChI=1S/C7H11O2S.BF4/c1-9-7(8)6-3-4-10(2)5-6;2-1(3,4)5/h3H,4-5H2,1-2H3;/q+1;-1
InChIKeyKWEKFNXKGIRCRP-UHFFFAOYSA-N
MW246.03 g/mol
LogP1.65
Rot. Bonds1

About methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate

methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate (PubChem CID 10037533) has the molecular formula C7H11BF4O2S and a molecular weight of 246.03 g/mol. Its IUPAC name is methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate.

Molecular Properties

Compound Namemethyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate
PubChem CID10037533
Molecular FormulaC7H11BF4O2S
Molecular Weight246.03 g/mol
Exact Mass246.05
IUPAC Namemethyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate
SMILESCOC(=O)C1=CC[S+](C)C1.F[B-](F)(F)F
InChIInChI=1S/C7H11O2S.BF4/c1-9-7(8)6-3-4-10(2)5-6;2-1(3,4)5/h3H,4-5H2,1-2H3;/q+1;-1
InChIKeyKWEKFNXKGIRCRP-UHFFFAOYSA-N
XLogP1.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.03
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate?
The IUPAC name of methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate (CID 10037533) is methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate.
What is the SMILES notation for methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate?
The canonical SMILES for methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate is COC(=O)C1=CC[S+](C)C1.F[B-](F)(F)F.
What is the InChIKey of methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate?
The InChIKey is KWEKFNXKGIRCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2S.BF4/c1-9-7(8)6-3-4-10(2)5-6;2-1(3,4)5/h3H,4-5H2,1-2H3;/q+1;-1.
What are the key properties of methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate?
methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate has a molecular weight of 246.03 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2,5-dihydrothiophen-1-ium-3-carboxylate tetrafluoroborate is sourced from PubChem (CID 10037533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).