(3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide

C7H14BF3NO2S2- — CID 66376974

IUPAC(3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide
SMILESCCS(=O)(=O)C1CSCCN1C[B-](F)(F)F
InChIInChI=1S/C7H14BF3NO2S2/c1-2-16(13,14)7-5-15-4-3-12(7)6-8(9,10)11/h7H,2-6H2,1H3/q-1
InChIKeyFZKYSZPTMQZJBH-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.18
Rot. Bonds4

About (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide

(3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide (PubChem CID 66376974) has the molecular formula C7H14BF3NO2S2- and a molecular weight of 276.13 g/mol. Its IUPAC name is (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide
PubChem CID66376974
Molecular FormulaC7H14BF3NO2S2-
Molecular Weight276.13 g/mol
Exact Mass276.05
IUPAC Name(3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide
SMILESCCS(=O)(=O)C1CSCCN1C[B-](F)(F)F
InChIInChI=1S/C7H14BF3NO2S2/c1-2-16(13,14)7-5-15-4-3-12(7)6-8(9,10)11/h7H,2-6H2,1H3/q-1
InChIKeyFZKYSZPTMQZJBH-UHFFFAOYSA-N
XLogP1.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
Trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide
CID 66382857
Trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide
CID 102887224
Trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
CID 106746154
(2,6-Dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl-trifluoroboranuide
CID 133624578
3-(1,1-Dioxo-1,4-thiazinan-4-yl)propyl-trifluoroboranuide
CID 165762525
4-(Methylsulfanylmethyl)-1,4-thiazinane 1,1-dioxide
CID 147775285
4-(1-Methylsulfanylethyl)-1,4-thiazinane 1,1-dioxide
CID 152912483
4-(Methylsulfonylmethyl)thiomorpholine
CID 164124179
Potassium (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide
CID 66376973

Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide?
The IUPAC name of (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide (CID 66376974) is (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide?
The canonical SMILES for (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide is CCS(=O)(=O)C1CSCCN1C[B-](F)(F)F.
What is the InChIKey of (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide?
The InChIKey is FZKYSZPTMQZJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BF3NO2S2/c1-2-16(13,14)7-5-15-4-3-12(7)6-8(9,10)11/h7H,2-6H2,1H3/q-1.
What are the key properties of (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide?
(3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide has a molecular weight of 276.13 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 66376974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).