3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide

C9H15F3N2O2S3 — CID 103368768

IUPAC3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide
SMILESCS(=O)(=O)C1CSCCN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2S3/c1-19(15,16)7-5-18-3-2-14(7)4-6(8(13)17)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,17)
InChIKeyIXOORXZBJFSCMR-UHFFFAOYSA-N
MW336.43 g/mol
LogP0.87
Rot. Bonds4

About 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide

3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide (PubChem CID 103368768) has the molecular formula C9H15F3N2O2S3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide
PubChem CID103368768
Molecular FormulaC9H15F3N2O2S3
Molecular Weight336.43 g/mol
Exact Mass336.02
IUPAC Name3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide
SMILESCS(=O)(=O)C1CSCCN1CC(C(N)=S)C(F)(F)F
InChIInChI=1S/C9H15F3N2O2S3/c1-19(15,16)7-5-18-3-2-14(7)4-6(8(13)17)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,17)
InChIKeyIXOORXZBJFSCMR-UHFFFAOYSA-N
XLogP0.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide (CID 103368768) is 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide is CS(=O)(=O)C1CSCCN1CC(C(N)=S)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide?
The InChIKey is IXOORXZBJFSCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2S3/c1-19(15,16)7-5-18-3-2-14(7)4-6(8(13)17)9(10,11)12/h6-7H,2-5H2,1H3,(H2,13,17).
What are the key properties of 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide?
3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide has a molecular weight of 336.43 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methylsulfonylthiomorpholin-4-yl)methyl]propanethioamide is sourced from PubChem (CID 103368768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).