(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol

C13H22N2O2S — CID 136506920

IUPAC(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol
SMILESC[C@H](O)[C@H]1CC[C@H]2N/C(=N/CCC3CC3)S[C@H]2O1
InChIInChI=1S/C13H22N2O2S/c1-8(16)11-5-4-10-12(17-11)18-13(15-10)14-7-6-9-2-3-9/h8-12,16H,2-7H2,1H3,(H,14,15)/t8-,10+,11+,12+/m0/s1
InChIKeyHDBGQIGLTRQYIH-JTLRNRKASA-N
MW270.40 g/mol
LogP1.73
Rot. Bonds4

About (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol

(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol (PubChem CID 136506920) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol
PubChem CID136506920
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol
SMILESC[C@H](O)[C@H]1CC[C@H]2N/C(=N/CCC3CC3)S[C@H]2O1
InChIInChI=1S/C13H22N2O2S/c1-8(16)11-5-4-10-12(17-11)18-13(15-10)14-7-6-9-2-3-9/h8-12,16H,2-7H2,1H3,(H,14,15)/t8-,10+,11+,12+/m0/s1
InChIKeyHDBGQIGLTRQYIH-JTLRNRKASA-N
XLogP1.73
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol?
The IUPAC name of (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol (CID 136506920) is (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol.
What is the SMILES notation for (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol?
The canonical SMILES for (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol is C[C@H](O)[C@H]1CC[C@H]2N/C(=N/CCC3CC3)S[C@H]2O1.
What is the InChIKey of (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol?
The InChIKey is HDBGQIGLTRQYIH-JTLRNRKASA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-8(16)11-5-4-10-12(17-11)18-13(15-10)14-7-6-9-2-3-9/h8-12,16H,2-7H2,1H3,(H,14,15)/t8-,10+,11+,12+/m0/s1.
What are the key properties of (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol?
(1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol has a molecular weight of 270.40 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3aR,5R,7aR)-2-(2-cyclopropylethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]ethanol is sourced from PubChem (CID 136506920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).