(3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C11H17NO3S — CID 22821156

IUPAC(3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](N3CCSCC3)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C11H17NO3S/c13-8-6-9-7(5-10(14)15-9)11(8)12-1-3-16-4-2-12/h7-9,11,13H,1-6H2/t7-,8+,9-,11+/m1/s1
InChIKeyCPKBZQLYBBXJSB-LOKLDPHHSA-N
MW243.33 g/mol
LogP0.10
Rot. Bonds1

About (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22821156) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22821156
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](N3CCSCC3)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C11H17NO3S/c13-8-6-9-7(5-10(14)15-9)11(8)12-1-3-16-4-2-12/h7-9,11,13H,1-6H2/t7-,8+,9-,11+/m1/s1
InChIKeyCPKBZQLYBBXJSB-LOKLDPHHSA-N
XLogP0.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22821156) is (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](N3CCSCC3)[C@@H](O)C[C@H]2O1.
What is the InChIKey of (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is CPKBZQLYBBXJSB-LOKLDPHHSA-N. The full InChI is InChI=1S/C11H17NO3S/c13-8-6-9-7(5-10(14)15-9)11(8)12-1-3-16-4-2-12/h7-9,11,13H,1-6H2/t7-,8+,9-,11+/m1/s1.
What are the key properties of (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 243.33 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-5-hydroxy-4-thiomorpholin-4-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22821156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).