2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione

C12H20N2O3S — CID 173367116

IUPAC2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione
SMILESCC(C(=O)N1CCOCC1)C(=O)N1CCSCC1
InChIInChI=1S/C12H20N2O3S/c1-10(11(15)13-2-6-17-7-3-13)12(16)14-4-8-18-9-5-14/h10H,2-9H2,1H3
InChIKeyWRCVNADIOJLXRF-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.06
Rot. Bonds2

About 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione

2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione (PubChem CID 173367116) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione.

Molecular Properties

Compound Name2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione
PubChem CID173367116
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione
SMILESCC(C(=O)N1CCOCC1)C(=O)N1CCSCC1
InChIInChI=1S/C12H20N2O3S/c1-10(11(15)13-2-6-17-7-3-13)12(16)14-4-8-18-9-5-14/h10H,2-9H2,1H3
InChIKeyWRCVNADIOJLXRF-UHFFFAOYSA-N
XLogP0.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-morpholin-4-yl-2-(2-thiomorpholin-4-ylethylamino)propan-1-one
CID 106325630
2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 114898320
(2S)-2-chloro-1-morpholin-4-ylpropan-1-one
CID 2434799
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014
(2S)-2-hydroxy-3-methyl-1-morpholin-4-ylbutan-1-one
CID 69460030
(2R)-2-amino-1-(1,4,7-trioxa-10-azacyclododec-10-yl)propan-1-one
CID 1121708
2-amino-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 50988106
2-methyl-3-oxo-3-thiomorpholin-4-ylpropanal
CID 57119133
2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 43210684
(2R)-2-amino-3-methyl-1-thiomorpholin-4-ylbutan-1-one
CID 28787387
2,3-dimethyl-4-morpholin-4-yl-4-oxobutanoic acid
CID 21025679
2-amino-3-methyl-1-morpholin-4-ylbutan-1-one
CID 22492154

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione?
The IUPAC name of 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione (CID 173367116) is 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione.
What is the SMILES notation for 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione?
The canonical SMILES for 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione is CC(C(=O)N1CCOCC1)C(=O)N1CCSCC1.
What is the InChIKey of 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione?
The InChIKey is WRCVNADIOJLXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-10(11(15)13-2-6-17-7-3-13)12(16)14-4-8-18-9-5-14/h10H,2-9H2,1H3.
What are the key properties of 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione?
2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione has a molecular weight of 272.37 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione is sourced from PubChem (CID 173367116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).