ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate

C5H13BF4S2 — CID 140888415

IUPACethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate
SMILESCCS[S+](C)CC.F[B-](F)(F)F
InChIInChI=1S/C5H13S2.BF4/c1-4-6-7(3)5-2;2-1(3,4)5/h4-5H2,1-3H3;/q+1;-1
InChIKeyWANPVGVTIZFPOQ-UHFFFAOYSA-N
MW224.10 g/mol
LogP3.22
Rot. Bonds3

About ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate

ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate (PubChem CID 140888415) has the molecular formula C5H13BF4S2 and a molecular weight of 224.10 g/mol. Its IUPAC name is ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate.

Molecular Properties

Compound Nameethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate
PubChem CID140888415
Molecular FormulaC5H13BF4S2
Molecular Weight224.10 g/mol
Exact Mass224.05
IUPAC Nameethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate
SMILESCCS[S+](C)CC.F[B-](F)(F)F
InChIInChI=1S/C5H13S2.BF4/c1-4-6-7(3)5-2;2-1(3,4)5/h4-5H2,1-3H3;/q+1;-1
InChIKeyWANPVGVTIZFPOQ-UHFFFAOYSA-N
XLogP3.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 53.22
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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate?
The IUPAC name of ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate (CID 140888415) is ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate.
What is the SMILES notation for ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate?
The canonical SMILES for ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate is CCS[S+](C)CC.F[B-](F)(F)F.
What is the InChIKey of ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate?
The InChIKey is WANPVGVTIZFPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13S2.BF4/c1-4-6-7(3)5-2;2-1(3,4)5/h4-5H2,1-3H3;/q+1;-1.
What are the key properties of ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate?
ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate has a molecular weight of 224.10 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-ethylsulfanyl-methylsulfanium tetrafluoroborate is sourced from PubChem (CID 140888415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).