(1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide

C6H9BF3O2S- — CID 146081970

IUPAC(1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide
SMILESO=S1(=O)CCC(=C[B-](F)(F)F)CC1
InChIInChI=1S/C6H9BF3O2S/c8-7(9,10)5-6-1-3-13(11,12)4-2-6/h5H,1-4H2/q-1
InChIKeyTZKTWLOWYCLZEY-UHFFFAOYSA-N
MW213.01 g/mol
LogP1.51
Rot. Bonds1

About (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide

(1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide (PubChem CID 146081970) has the molecular formula C6H9BF3O2S- and a molecular weight of 213.01 g/mol. Its IUPAC name is (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide
PubChem CID146081970
Molecular FormulaC6H9BF3O2S-
Molecular Weight213.01 g/mol
Exact Mass213.04
IUPAC Name(1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide
SMILESO=S1(=O)CCC(=C[B-](F)(F)F)CC1
InChIInChI=1S/C6H9BF3O2S/c8-7(9,10)5-6-1-3-13(11,12)4-2-6/h5H,1-4H2/q-1
InChIKeyTZKTWLOWYCLZEY-UHFFFAOYSA-N
XLogP1.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.01
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide?
The IUPAC name of (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide (CID 146081970) is (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide.
What is the SMILES notation for (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide?
The canonical SMILES for (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide is O=S1(=O)CCC(=C[B-](F)(F)F)CC1.
What is the InChIKey of (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide?
The InChIKey is TZKTWLOWYCLZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BF3O2S/c8-7(9,10)5-6-1-3-13(11,12)4-2-6/h5H,1-4H2/q-1.
What are the key properties of (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide?
(1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide has a molecular weight of 213.01 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-ylidene)methyl-trifluoroboranuide is sourced from PubChem (CID 146081970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).