(2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate

C17H27NO2S — CID 70799566

IUPAC(2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate
SMILESCCC1(OC(=O)N2CCSCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27NO2S/c1-2-17(20-16(19)18-3-5-21-6-4-18)14-8-12-7-13(10-14)11-15(17)9-12/h12-15H,2-11H2,1H3
InChIKeyAYUKXIKKEOJRGQ-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.78
Rot. Bonds2

About (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate

(2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate (PubChem CID 70799566) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate
PubChem CID70799566
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name(2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate
SMILESCCC1(OC(=O)N2CCSCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27NO2S/c1-2-17(20-16(19)18-3-5-21-6-4-18)14-8-12-7-13(10-14)11-15(17)9-12/h12-15H,2-11H2,1H3
InChIKeyAYUKXIKKEOJRGQ-UHFFFAOYSA-N
XLogP3.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate?
The IUPAC name of (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate (CID 70799566) is (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate.
What is the SMILES notation for (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate?
The canonical SMILES for (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate is CCC1(OC(=O)N2CCSCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate?
The InChIKey is AYUKXIKKEOJRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-2-17(20-16(19)18-3-5-21-6-4-18)14-8-12-7-13(10-14)11-15(17)9-12/h12-15H,2-11H2,1H3.
What are the key properties of (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate?
(2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate has a molecular weight of 309.48 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) thiomorpholine-4-carboxylate is sourced from PubChem (CID 70799566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).