(1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate

C5H12BF4NOS — CID 87238196

IUPAC(1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate
SMILESCCOC(=[NH2+])CSC.F[B-](F)(F)F
InChIInChI=1S/C5H11NOS.BF4/c1-3-7-5(6)4-8-2;2-1(3,4)5/h6H,3-4H2,1-2H3;/q;-1/p+1
InChIKeyRDGPWESXTOAJMC-UHFFFAOYSA-O
MW221.03 g/mol
LogP0.84
Rot. Bonds3

About (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate

(1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate (PubChem CID 87238196) has the molecular formula C5H12BF4NOS and a molecular weight of 221.03 g/mol. Its IUPAC name is (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate.

Molecular Properties

Compound Name(1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate
PubChem CID87238196
Molecular FormulaC5H12BF4NOS
Molecular Weight221.03 g/mol
Exact Mass221.07
IUPAC Name(1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate
SMILESCCOC(=[NH2+])CSC.F[B-](F)(F)F
InChIInChI=1S/C5H11NOS.BF4/c1-3-7-5(6)4-8-2;2-1(3,4)5/h6H,3-4H2,1-2H3;/q;-1/p+1
InChIKeyRDGPWESXTOAJMC-UHFFFAOYSA-O
XLogP0.84
TPSA34.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.03
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate?
The IUPAC name of (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate (CID 87238196) is (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate.
What is the SMILES notation for (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate?
The canonical SMILES for (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate is CCOC(=[NH2+])CSC.F[B-](F)(F)F.
What is the InChIKey of (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate?
The InChIKey is RDGPWESXTOAJMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H11NOS.BF4/c1-3-7-5(6)4-8-2;2-1(3,4)5/h6H,3-4H2,1-2H3;/q;-1/p+1.
What are the key properties of (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate?
(1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate has a molecular weight of 221.03 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-2-methylsulfanylethylidene)azanium tetrafluoroborate is sourced from PubChem (CID 87238196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).