(3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine

C9H16N2OS — CID 137176925

IUPAC(3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
SMILESCC[C@@H]1CC[C@H]2N/C(=N/C)S[C@H]2O1
InChIInChI=1S/C9H16N2OS/c1-3-6-4-5-7-8(12-6)13-9(10-2)11-7/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7-,8-/m1/s1
InChIKeyYNPWQZWCSAGXNY-BWZBUEFSSA-N
MW200.31 g/mol
LogP1.59
Rot. Bonds1

About (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine

(3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine (PubChem CID 137176925) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine.

Molecular Properties

Compound Name(3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
PubChem CID137176925
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name(3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine
SMILESCC[C@@H]1CC[C@H]2N/C(=N/C)S[C@H]2O1
InChIInChI=1S/C9H16N2OS/c1-3-6-4-5-7-8(12-6)13-9(10-2)11-7/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7-,8-/m1/s1
InChIKeyYNPWQZWCSAGXNY-BWZBUEFSSA-N
XLogP1.59
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The IUPAC name of (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine (CID 137176925) is (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine.
What is the SMILES notation for (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The canonical SMILES for (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine is CC[C@@H]1CC[C@H]2N/C(=N/C)S[C@H]2O1.
What is the InChIKey of (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
The InChIKey is YNPWQZWCSAGXNY-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-3-6-4-5-7-8(12-6)13-9(10-2)11-7/h6-8H,3-5H2,1-2H3,(H,10,11)/t6-,7-,8-/m1/s1.
What are the key properties of (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine?
(3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine has a molecular weight of 200.31 g/mol, XLogP of 1.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-5-ethyl-N-methyl-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-2-imine is sourced from PubChem (CID 137176925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).