(1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C15H25NO2S — CID 90677119

IUPAC(1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCSCC1)C(=O)C2
InChIInChI=1S/C15H25NO2S/c1-14(2)11-3-4-15(14,12(17)9-11)13(18)10-16-5-7-19-8-6-16/h11,13,18H,3-10H2,1-2H3/t11-,13+,15+/m1/s1
InChIKeyOTBJRQOLEPCTKJ-ZLDLUXBVSA-N
MW283.44 g/mol
LogP1.79
Rot. Bonds3

About (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 90677119) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID90677119
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name(1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCSCC1)C(=O)C2
InChIInChI=1S/C15H25NO2S/c1-14(2)11-3-4-15(14,12(17)9-11)13(18)10-16-5-7-19-8-6-16/h11,13,18H,3-10H2,1-2H3/t11-,13+,15+/m1/s1
InChIKeyOTBJRQOLEPCTKJ-ZLDLUXBVSA-N
XLogP1.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 90677119) is (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1([C@@H](O)CN1CCSCC1)C(=O)C2.
What is the InChIKey of (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is OTBJRQOLEPCTKJ-ZLDLUXBVSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-14(2)11-3-4-15(14,12(17)9-11)13(18)10-16-5-7-19-8-6-16/h11,13,18H,3-10H2,1-2H3/t11-,13+,15+/m1/s1.
What are the key properties of (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 283.44 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-1-[(1R)-1-hydroxy-2-thiomorpholin-4-ylethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90677119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).