(3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol

C9H16N2O2S — CID 144617201

IUPAC(3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol
SMILESCC[C@H]1S[C@@H]2O/C(=N\C)N[C@@H]2C[C@@H]1O
InChIInChI=1S/C9H16N2O2S/c1-3-7-6(12)4-5-8(14-7)13-9(10-2)11-5/h5-8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7-,8+/m1/s1
InChIKeyONNFYXKGSDGLAY-CWKFCGSDSA-N
MW216.31 g/mol
LogP0.56
Rot. Bonds1

About (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol

(3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol (PubChem CID 144617201) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol.

Molecular Properties

Compound Name(3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol
PubChem CID144617201
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name(3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol
SMILESCC[C@H]1S[C@@H]2O/C(=N\C)N[C@@H]2C[C@@H]1O
InChIInChI=1S/C9H16N2O2S/c1-3-7-6(12)4-5-8(14-7)13-9(10-2)11-5/h5-8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7-,8+/m1/s1
InChIKeyONNFYXKGSDGLAY-CWKFCGSDSA-N
XLogP0.56
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol?
The IUPAC name of (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol (CID 144617201) is (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol.
What is the SMILES notation for (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol?
The canonical SMILES for (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol is CC[C@H]1S[C@@H]2O/C(=N\C)N[C@@H]2C[C@@H]1O.
What is the InChIKey of (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol?
The InChIKey is ONNFYXKGSDGLAY-CWKFCGSDSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-3-7-6(12)4-5-8(14-7)13-9(10-2)11-5/h5-8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7-,8+/m1/s1.
What are the key properties of (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol?
(3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol has a molecular weight of 216.31 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol is sourced from PubChem (CID 144617201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).