ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate

C13H23NO3S — CID 116537713

IUPACethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)N1CCSCC1)C(C)(C)C
InChIInChI=1S/C13H23NO3S/c1-5-17-12(16)10(13(2,3)4)11(15)14-6-8-18-9-7-14/h10H,5-9H2,1-4H3
InChIKeyPPMHXPDLWJCNSI-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.79
Rot. Bonds3

About ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate

ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate (PubChem CID 116537713) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate
PubChem CID116537713
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Nameethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate
SMILESCCOC(=O)C(C(=O)N1CCSCC1)C(C)(C)C
InChIInChI=1S/C13H23NO3S/c1-5-17-12(16)10(13(2,3)4)11(15)14-6-8-18-9-7-14/h10H,5-9H2,1-4H3
InChIKeyPPMHXPDLWJCNSI-UHFFFAOYSA-N
XLogP1.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate (CID 116537713) is ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate is CCOC(=O)C(C(=O)N1CCSCC1)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate?
The InChIKey is PPMHXPDLWJCNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-5-17-12(16)10(13(2,3)4)11(15)14-6-8-18-9-7-14/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate?
ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate has a molecular weight of 273.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(thiomorpholine-4-carbonyl)butanoate is sourced from PubChem (CID 116537713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).