1-morpholin-4-yl-2-sulfanylidenepropan-1-one

C7H11NO2S — CID 20583098

IUPAC1-morpholin-4-yl-2-sulfanylidenepropan-1-one
SMILESCC(=S)C(=O)N1CCOCC1
InChIInChI=1S/C7H11NO2S/c1-6(11)7(9)8-2-4-10-5-3-8/h2-5H2,1H3
InChIKeyPKRBHFNAKFWGGO-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.23
Rot. Bonds1

About 1-morpholin-4-yl-2-sulfanylidenepropan-1-one

1-morpholin-4-yl-2-sulfanylidenepropan-1-one (PubChem CID 20583098) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-sulfanylidenepropan-1-one.

Molecular Properties

Compound Name1-morpholin-4-yl-2-sulfanylidenepropan-1-one
PubChem CID20583098
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name1-morpholin-4-yl-2-sulfanylidenepropan-1-one
SMILESCC(=S)C(=O)N1CCOCC1
InChIInChI=1S/C7H11NO2S/c1-6(11)7(9)8-2-4-10-5-3-8/h2-5H2,1H3
InChIKeyPKRBHFNAKFWGGO-UHFFFAOYSA-N
XLogP0.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Morpholinyl)-1-propanone
CID 225447
4-Butyrylmorpholine
CID 220497
2-Methylpropionic acid, morpholide
CID 532132
2-Methyl-1-morpholin-4-yl-3-sulfanylpropan-1-one
CID 72947310
1-(2-Fluoromorpholin-4-yl)propan-1-one
CID 174822136
1-(2-Methylmorpholin-4-yl)propan-1-one
CID 19710756
Methyl 4-morpholinyl(oxo)ethanedithioate
CID 22397235
1-Morpholin-4-ylpropan-1-one;hydrochloride
CID 23069181
1-Morpholin-4-yl-3-sulfanylpropan-1-one
CID 53764276
O-[2-[acetyl(methyl)amino]ethyl] ethanethioate
CID 53957029
1-(3-Methylmorpholin-4-yl)propan-1-one
CID 54040537
CID 57880736
CID 57880736

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-sulfanylidenepropan-1-one?
The IUPAC name of 1-morpholin-4-yl-2-sulfanylidenepropan-1-one (CID 20583098) is 1-morpholin-4-yl-2-sulfanylidenepropan-1-one.
What is the SMILES notation for 1-morpholin-4-yl-2-sulfanylidenepropan-1-one?
The canonical SMILES for 1-morpholin-4-yl-2-sulfanylidenepropan-1-one is CC(=S)C(=O)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-sulfanylidenepropan-1-one?
The InChIKey is PKRBHFNAKFWGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-6(11)7(9)8-2-4-10-5-3-8/h2-5H2,1H3.
What are the key properties of 1-morpholin-4-yl-2-sulfanylidenepropan-1-one?
1-morpholin-4-yl-2-sulfanylidenepropan-1-one has a molecular weight of 173.24 g/mol, XLogP of 0.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-sulfanylidenepropan-1-one is sourced from PubChem (CID 20583098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).