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

C14H19NO3S — CID 126487712

IUPAC3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one
SMILESC/C=C(\C)Sc1c(C)oc(N2CCOCC2)cc1=O
InChIInChI=1S/C14H19NO3S/c1-4-10(2)19-14-11(3)18-13(9-12(14)16)15-5-7-17-8-6-15/h4,9H,5-8H2,1-3H3/b10-4+
InChIKeyKETICBNQWFSBTR-ONNFQVAWSA-N
MW281.38 g/mol
LogP2.80
Rot. Bonds3

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

3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one (PubChem CID 126487712) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one.

Molecular Properties

Compound Name3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one
PubChem CID126487712
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one
SMILESC/C=C(\C)Sc1c(C)oc(N2CCOCC2)cc1=O
InChIInChI=1S/C14H19NO3S/c1-4-10(2)19-14-11(3)18-13(9-12(14)16)15-5-7-17-8-6-15/h4,9H,5-8H2,1-3H3/b10-4+
InChIKeyKETICBNQWFSBTR-ONNFQVAWSA-N
XLogP2.80
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-isopropyl-2-morpholin-4-yl-4H-thiopyran-4-one
CID 16203712
6-tert-Butyl-2-morpholin-4-yl-4H-thiopyran-4-one
CID 16204165
6-methyl-2-morpholin-4-yl-4H-thiopyran-4-one
CID 16203710
2-Morpholin-4-yl-6-pentylthiopyran-4-one
CID 68792432
2-Methyl-6-morpholin-4-ylpyran-4-one
CID 121400869
3-(1-Aminoethylsulfanyl)-2-methyl-6-morpholin-4-ylpyran-4-one
CID 129026497
3-Aminosulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one
CID 163932601

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one?
The IUPAC name of 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one (CID 126487712) is 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one.
What is the SMILES notation for 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one?
The canonical SMILES for 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one is C/C=C(\C)Sc1c(C)oc(N2CCOCC2)cc1=O.
What is the InChIKey of 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one?
The InChIKey is KETICBNQWFSBTR-ONNFQVAWSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-4-10(2)19-14-11(3)18-13(9-12(14)16)15-5-7-17-8-6-15/h4,9H,5-8H2,1-3H3/b10-4+.
What are the key properties of 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one?
3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one has a molecular weight of 281.38 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-en-2-yl]sulfanyl-2-methyl-6-morpholin-4-ylpyran-4-one is sourced from PubChem (CID 126487712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).