1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one

C8H15NO3S3 — CID 107031839

IUPAC1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C8H15NO3S3/c1-6(13)8(10)9-3-4-14-5-7(9)15(2,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyBZIVTBWIHAZRNE-UHFFFAOYSA-N
MW269.41 g/mol
LogP0.25
Rot. Bonds2

About 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one

1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one (PubChem CID 107031839) has the molecular formula C8H15NO3S3 and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
PubChem CID107031839
Molecular FormulaC8H15NO3S3
Molecular Weight269.41 g/mol
Exact Mass269.02
IUPAC Name1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C8H15NO3S3/c1-6(13)8(10)9-3-4-14-5-7(9)15(2,11)12/h6-7,13H,3-5H2,1-2H3
InChIKeyBZIVTBWIHAZRNE-UHFFFAOYSA-N
XLogP0.25
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one?
The IUPAC name of 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one (CID 107031839) is 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one?
The canonical SMILES for 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one is CC(S)C(=O)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one?
The InChIKey is BZIVTBWIHAZRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S3/c1-6(13)8(10)9-3-4-14-5-7(9)15(2,11)12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one?
1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one has a molecular weight of 269.41 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylthiomorpholin-4-yl)-2-sulfanylpropan-1-one is sourced from PubChem (CID 107031839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).