methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate

C10H17NO4S — CID 4127023

IUPACmethyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)N1CCOCC1
InChIInChI=1S/C10H17NO4S/c1-14-10(13)2-7-16-8-9(12)11-3-5-15-6-4-11/h2-8H2,1H3
InChIKeyPLGRRPUFYYFXRH-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.14
Rot. Bonds5

About methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate

methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate (PubChem CID 4127023) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate
PubChem CID4127023
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namemethyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)N1CCOCC1
InChIInChI=1S/C10H17NO4S/c1-14-10(13)2-7-16-8-9(12)11-3-5-15-6-4-11/h2-8H2,1H3
InChIKeyPLGRRPUFYYFXRH-UHFFFAOYSA-N
XLogP0.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{[2-(Morpholin-4-yl)-2-oxoethyl]sulfanyl}acetic acid
CID 752696
InChI=1/C8H13NO3S/c1-2-12-8(11)5-9-3-4-13-6-7(9)10/h2-6H2,1H
CID 14941169
3,4-Dimethoxycarbonyltetrahydro-1,4-thiazine
CID 13626922
Ethyl 2-(2,4-dioxo-1,3-thiazinan-3-yl)-2-fluoroacetate
CID 104162071
Ethyl {[2-(4-morpholinyl)-2-oxoethanethioyl]thio}acetate
CID 5214010
2-Ethylsulfanyl-1-morpholin-4-ylethanone
CID 13539030
3-Butylsulfanyl-2-methyl-1-morpholin-4-ylpropan-1-one
CID 23534468
2-Tert-butylsulfanyl-1-morpholin-4-ylethanone
CID 45793840
1-Morpholin-4-yl-3-propan-2-ylsulfanylpropan-1-one
CID 53983185
4-Tert-butylsulfanyl-1-morpholin-4-ylbutan-1-one
CID 59176720
3-Methylsulfanyl-1-morpholin-4-ylpropan-1-one
CID 60635837
Ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate
CID 60718018

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate (CID 4127023) is methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate is COC(=O)CCSCC(=O)N1CCOCC1.
What is the InChIKey of methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate?
The InChIKey is PLGRRPUFYYFXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-14-10(13)2-7-16-8-9(12)11-3-5-15-6-4-11/h2-8H2,1H3.
What are the key properties of methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate?
methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate has a molecular weight of 247.32 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-morpholin-4-yl-2-oxoethyl)sulfanylpropanoate is sourced from PubChem (CID 4127023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).