3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one

C12H18N2O3S — CID 129026497

IUPAC3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one
SMILESCc1oc(N2CCOCC2)cc(=O)c1SC(C)N
InChIInChI=1S/C12H18N2O3S/c1-8-12(18-9(2)13)10(15)7-11(17-8)14-3-5-16-6-4-14/h7,9H,3-6,13H2,1-2H3
InChIKeyKIUSQXSKUKIDKT-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.18
Rot. Bonds3

About 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one

3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one (PubChem CID 129026497) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one.

Molecular Properties

Compound Name3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one
PubChem CID129026497
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one
SMILESCc1oc(N2CCOCC2)cc(=O)c1SC(C)N
InChIInChI=1S/C12H18N2O3S/c1-8-12(18-9(2)13)10(15)7-11(17-8)14-3-5-16-6-4-14/h7,9H,3-6,13H2,1-2H3
InChIKeyKIUSQXSKUKIDKT-UHFFFAOYSA-N
XLogP1.18
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one
CID 126487712

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one?
The IUPAC name of 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one (CID 129026497) is 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one.
What is the SMILES notation for 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one?
The canonical SMILES for 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one is Cc1oc(N2CCOCC2)cc(=O)c1SC(C)N.
What is the InChIKey of 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one?
The InChIKey is KIUSQXSKUKIDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8-12(18-9(2)13)10(15)7-11(17-8)14-3-5-16-6-4-14/h7,9H,3-6,13H2,1-2H3.
What are the key properties of 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one?
3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one has a molecular weight of 270.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one is sourced from PubChem (CID 129026497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).