ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate

C11H19NO3S — CID 60718018

IUPACethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(C)C
InChIInChI=1S/C11H19NO3S/c1-4-15-11(14)9-7-16-6-5-12(9)10(13)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeySPFOHVUYBGSSJG-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.15
Rot. Bonds3

About ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate

ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate (PubChem CID 60718018) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate
PubChem CID60718018
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nameethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate
SMILESCCOC(=O)C1CSCCN1C(=O)C(C)C
InChIInChI=1S/C11H19NO3S/c1-4-15-11(14)9-7-16-6-5-12(9)10(13)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeySPFOHVUYBGSSJG-UHFFFAOYSA-N
XLogP1.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate (CID 60718018) is ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate is CCOC(=O)C1CSCCN1C(=O)C(C)C.
What is the InChIKey of ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate?
The InChIKey is SPFOHVUYBGSSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-4-15-11(14)9-7-16-6-5-12(9)10(13)8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate?
ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate has a molecular weight of 245.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropanoyl)thiomorpholine-3-carboxylate is sourced from PubChem (CID 60718018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).