2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide

C10H17F3N2O2S3 — CID 103368769

IUPAC2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCS(=O)(=O)C1CSCCN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2S3/c1-2-20(16,17)8-6-19-4-3-15(8)5-7(9(14)18)10(11,12)13/h7-8H,2-6H2,1H3,(H2,14,18)
InChIKeyGULNWXRBMAMLIO-UHFFFAOYSA-N
MW350.45 g/mol
LogP1.26
Rot. Bonds5

About 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide

2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide (PubChem CID 103368769) has the molecular formula C10H17F3N2O2S3 and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide.

Molecular Properties

Compound Name2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
PubChem CID103368769
Molecular FormulaC10H17F3N2O2S3
Molecular Weight350.45 g/mol
Exact Mass350.04
IUPAC Name2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide
SMILESCCS(=O)(=O)C1CSCCN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2S3/c1-2-20(16,17)8-6-19-4-3-15(8)5-7(9(14)18)10(11,12)13/h7-8H,2-6H2,1H3,(H2,14,18)
InChIKeyGULNWXRBMAMLIO-UHFFFAOYSA-N
XLogP1.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-Amino-2-(trifluoromethyl)propyl]-1lambda6-thiomorpholine-1,1-dione
CID 103366164
3,3,3-Trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propan-1-amine
CID 103366391
2-[(3-Ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 103366392
2-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropanethioamide
CID 103368549
3,3,3-Trifluoro-2-[(1-oxo-1,4-thiazinan-4-yl)methyl]propanethioamide
CID 103368619
3,3,3-Trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide
CID 103368768
3,3,3-Trifluoro-2-[[methyl(2-methylsulfonylethyl)amino]methyl]propanethioamide
CID 113807848
3,3,3-Trifluoro-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]propanethioamide
CID 113807867
(2S)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 124681350
(2R)-2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 124681359
3-(1,1-Dioxo-1,4-thiazinan-4-yl)-2-methylpropanethioamide
CID 43581490
N-[3-(3-ethylsulfonylthiomorpholin-4-yl)propyl]-2-methylpropan-1-amine
CID 66375791

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The IUPAC name of 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide (CID 103368769) is 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide.
What is the SMILES notation for 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The canonical SMILES for 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide is CCS(=O)(=O)C1CSCCN1CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
The InChIKey is GULNWXRBMAMLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2S3/c1-2-20(16,17)8-6-19-4-3-15(8)5-7(9(14)18)10(11,12)13/h7-8H,2-6H2,1H3,(H2,14,18).
What are the key properties of 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide?
2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide has a molecular weight of 350.45 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfonylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanethioamide is sourced from PubChem (CID 103368769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).