trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide

C6H12BF3NO2S- — CID 102887224

IUPACtrifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide
SMILESCC1CS(=O)(=O)CCN1C[B-](F)(F)F
InChIInChI=1S/C6H12BF3NO2S/c1-6-4-14(12,13)3-2-11(6)5-7(8,9)10/h6H,2-5H2,1H3/q-1
InChIKeyQZDACCPVYIIAME-UHFFFAOYSA-N
MW230.04 g/mol
LogP0.49
Rot. Bonds2

About trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide

trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide (PubChem CID 102887224) has the molecular formula C6H12BF3NO2S- and a molecular weight of 230.04 g/mol. Its IUPAC name is trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide
PubChem CID102887224
Molecular FormulaC6H12BF3NO2S-
Molecular Weight230.04 g/mol
Exact Mass230.06
IUPAC Nametrifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide
SMILESCC1CS(=O)(=O)CCN1C[B-](F)(F)F
InChIInChI=1S/C6H12BF3NO2S/c1-6-4-14(12,13)3-2-11(6)5-7(8,9)10/h6H,2-5H2,1H3/q-1
InChIKeyQZDACCPVYIIAME-UHFFFAOYSA-N
XLogP0.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide (CID 102887224) is trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide is CC1CS(=O)(=O)CCN1C[B-](F)(F)F.
What is the InChIKey of trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide?
The InChIKey is QZDACCPVYIIAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF3NO2S/c1-6-4-14(12,13)3-2-11(6)5-7(8,9)10/h6H,2-5H2,1H3/q-1.
What are the key properties of trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide?
trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide has a molecular weight of 230.04 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide is sourced from PubChem (CID 102887224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).