(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane

C5H11BF2NO2S+ — CID 140833464

IUPAC(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane
SMILESO=S1(=O)CC[NH+](CB(F)F)CC1
InChIInChI=1S/C5H10BF2NO2S/c7-6(8)5-9-1-3-12(10,11)4-2-9/h1-5H2/p+1
InChIKeyFQYIITVWNYYQLM-UHFFFAOYSA-O
MW198.02 g/mol
LogP-1.73
Rot. Bonds2

About (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane

(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane (PubChem CID 140833464) has the molecular formula C5H11BF2NO2S+ and a molecular weight of 198.02 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane
PubChem CID140833464
Molecular FormulaC5H11BF2NO2S+
Molecular Weight198.02 g/mol
Exact Mass198.06
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane
SMILESO=S1(=O)CC[NH+](CB(F)F)CC1
InChIInChI=1S/C5H10BF2NO2S/c7-6(8)5-9-1-3-12(10,11)4-2-9/h1-5H2/p+1
InChIKeyFQYIITVWNYYQLM-UHFFFAOYSA-O
XLogP-1.73
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.02
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiomorpholine 1,1-dioxide
CID 6484228
Potassium ((1,1-dioxo-1lambda6-thiomorpholin-4-yl)methyl)trifluoroboranuide
CID 63702789
(1,1-Dioxo-1,4-thiazinan-4-yl)methyl-difluoroborane
CID 140833465
(1,1-Dioxo-1,4-thiazinan-4-yl)methyl-trifluoroboranuide
CID 63702790
4-Methyl-1,4-thiazinan-4-ium 1,1-dioxide
CID 6932346
1,4-Thiazinan-4-ium 1,1-dioxide
CID 7018624
4-Methanidyl-1,4-thiazinan-4-ium 1,1-dioxide
CID 59835846
Thiomorpholine 1,1-dioxide-2,2,3,3,5,5,6,6-d8
CID 162705709
4-Deuterio-1,4-thiazinane 1,1-dioxide
CID 175861897
CID 135993226
CID 135993226
Thiomorpholine 1,1-dioxide-3,3,5,5-d4
CID 172402193

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane (CID 140833464) is (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane is O=S1(=O)CC[NH+](CB(F)F)CC1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane?
The InChIKey is FQYIITVWNYYQLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10BF2NO2S/c7-6(8)5-9-1-3-12(10,11)4-2-9/h1-5H2/p+1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane?
(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane has a molecular weight of 198.02 g/mol, XLogP of -1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-ium-4-yl)methyl-difluoroborane is sourced from PubChem (CID 140833464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).