1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one

C8H15NO2S — CID 107022927

IUPAC1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one
SMILESCC1COCCN1C(=O)CCS
InChIInChI=1S/C8H15NO2S/c1-7-6-11-4-3-9(7)8(10)2-5-12/h7,12H,2-6H2,1H3
InChIKeyPKURLIPSVLXXNQ-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.55
Rot. Bonds2

About 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one

1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one (PubChem CID 107022927) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one
PubChem CID107022927
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one
SMILESCC1COCCN1C(=O)CCS
InChIInChI=1S/C8H15NO2S/c1-7-6-11-4-3-9(7)8(10)2-5-12/h7,12H,2-6H2,1H3
InChIKeyPKURLIPSVLXXNQ-UHFFFAOYSA-N
XLogP0.55
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-methylmorpholin-4-yl]-4-oxobutanoic acid
CID 93111439
4-(methylamino)-1-(3-methylmorpholin-4-yl)butan-1-one
CID 60842403
4-amino-1-[(3R)-3-methylmorpholin-4-yl]butan-1-one
CID 93111675
2-(methylamino)-1-(3-methylmorpholin-4-yl)ethanone
CID 43542226
6-amino-1-[(3R)-3-methylmorpholin-4-yl]hexan-1-one
CID 106774401
methyl 3-methylmorpholine-4-carboxylate
CID 110292243
3-(4-fluorophenyl)-1-(3-methylmorpholin-4-yl)propan-1-one
CID 110631026
ethyl 4-[(3R)-3-methylmorpholin-4-yl]-2,4-dioxobutanoate
CID 163276648
1-(4-fluorophenyl)-4-(3-methylmorpholin-4-yl)butane-1,4-dione
CID 110309820
N'-hydroxy-3-(3-methylmorpholin-4-yl)-3-oxopropanimidamide
CID 43542531
1-[(3R)-3-methylmorpholin-4-yl]-2-morpholin-3-ylethanone
CID 106774293
2-(hydroxymethyl)-1-(3-methylmorpholin-4-yl)prop-2-en-1-one
CID 131132260

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one?
The IUPAC name of 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one (CID 107022927) is 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one?
The canonical SMILES for 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one is CC1COCCN1C(=O)CCS.
What is the InChIKey of 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one?
The InChIKey is PKURLIPSVLXXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-7-6-11-4-3-9(7)8(10)2-5-12/h7,12H,2-6H2,1H3.
What are the key properties of 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one?
1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one has a molecular weight of 189.28 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylmorpholin-4-yl)-3-sulfanylpropan-1-one is sourced from PubChem (CID 107022927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).