4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione

C11H13NO3S — CID 63788366

IUPAC4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione
SMILESCc1ccc(C(C)N2CC(=O)OC(=O)C2)s1
InChIInChI=1S/C11H13NO3S/c1-7-3-4-9(16-7)8(2)12-5-10(13)15-11(14)6-12/h3-4,8H,5-6H2,1-2H3
InChIKeyNTVJGJXMAKXLRJ-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.50
Rot. Bonds2

About 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione

4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione (PubChem CID 63788366) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione.

Molecular Properties

Compound Name4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione
PubChem CID63788366
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione
SMILESCc1ccc(C(C)N2CC(=O)OC(=O)C2)s1
InChIInChI=1S/C11H13NO3S/c1-7-3-4-9(16-7)8(2)12-5-10(13)15-11(14)6-12/h3-4,8H,5-6H2,1-2H3
InChIKeyNTVJGJXMAKXLRJ-UHFFFAOYSA-N
XLogP1.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione?
The IUPAC name of 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione (CID 63788366) is 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione.
What is the SMILES notation for 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione?
The canonical SMILES for 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione is Cc1ccc(C(C)N2CC(=O)OC(=O)C2)s1.
What is the InChIKey of 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione?
The InChIKey is NTVJGJXMAKXLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-7-3-4-9(16-7)8(2)12-5-10(13)15-11(14)6-12/h3-4,8H,5-6H2,1-2H3.
What are the key properties of 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione?
4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione has a molecular weight of 239.30 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methylthiophen-2-yl)ethyl]morpholine-2,6-dione is sourced from PubChem (CID 63788366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).