2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate

C12H23NO3S — CID 112588232

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate
SMILESCC(C)(C)OCCOC(=O)CC1CSCCN1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)16-6-5-15-11(14)8-10-9-17-7-4-13-10/h10,13H,4-9H2,1-3H3
InChIKeyNIHVVZFRMXRFOL-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.44
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate

2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate (PubChem CID 112588232) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate
PubChem CID112588232
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate
SMILESCC(C)(C)OCCOC(=O)CC1CSCCN1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)16-6-5-15-11(14)8-10-9-17-7-4-13-10/h10,13H,4-9H2,1-3H3
InChIKeyNIHVVZFRMXRFOL-UHFFFAOYSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate (CID 112588232) is 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate is CC(C)(C)OCCOC(=O)CC1CSCCN1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate?
The InChIKey is NIHVVZFRMXRFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,3)16-6-5-15-11(14)8-10-9-17-7-4-13-10/h10,13H,4-9H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate?
2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate has a molecular weight of 261.39 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 2-thiomorpholin-3-ylacetate is sourced from PubChem (CID 112588232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).