[(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide

C6H12BF3NO2S- — CID 63703311

IUPAC[(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide
SMILESCN(C[B-](F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H12BF3NO2S/c1-11(5-7(8,9)10)6-2-3-14(12,13)4-6/h6H,2-5H2,1H3/q-1
InChIKeyPUWRPSILQRNHMI-UHFFFAOYSA-N
MW230.04 g/mol
LogP0.49
Rot. Bonds3

About [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide

[(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide (PubChem CID 63703311) has the molecular formula C6H12BF3NO2S- and a molecular weight of 230.04 g/mol. Its IUPAC name is [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide
PubChem CID63703311
Molecular FormulaC6H12BF3NO2S-
Molecular Weight230.04 g/mol
Exact Mass230.06
IUPAC Name[(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide
SMILESCN(C[B-](F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C6H12BF3NO2S/c1-11(5-7(8,9)10)6-2-3-14(12,13)4-6/h6H,2-5H2,1H3/q-1
InChIKeyPUWRPSILQRNHMI-UHFFFAOYSA-N
XLogP0.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

N,N-Dimethyltetrahydro-3-thiophenamine 1,1-dioxide
CID 2831166
Trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide
CID 102887224
3-[(1,1-Dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
CID 106745764
N-methyl-1,1-dioxo-N-(2,2,2-trifluoroethyl)thiolan-3-amine
CID 117574581
N-(2-fluoroethyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 131089518
[(1,1-Dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide
CID 164654879
N,N,N-trimethyltetrahydrothiophen-3-aminium 1,1-dioxide
CID 414711
3-(Dimethylamino)tetrahydrothiophene 1,1-dioxide hydrochloride
CID 52997270
(3R)-N,N-dimethyl-1,1-dioxothiolan-3-amine
CID 7211724
(3S)-N,N-dimethyl-1,1-dioxothiolan-3-amine
CID 7211727
N-ethyl-N-methyl-1,1-dioxothiolan-3-amine
CID 67585653
[(3R)-1,1-dioxothiolan-3-yl]-trimethylazanium
CID 7058936

Frequently Asked Questions

What is the IUPAC name of [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide?
The IUPAC name of [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide (CID 63703311) is [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide.
What is the SMILES notation for [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide?
The canonical SMILES for [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide is CN(C[B-](F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide?
The InChIKey is PUWRPSILQRNHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF3NO2S/c1-11(5-7(8,9)10)6-2-3-14(12,13)4-6/h6H,2-5H2,1H3/q-1.
What are the key properties of [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide?
[(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide has a molecular weight of 230.04 g/mol, XLogP of 0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-dioxothiolan-3-yl)-methylamino]methyl-trifluoroboranuide is sourced from PubChem (CID 63703311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).