5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol

C9H16N2O2S2 — CID 137145499

IUPAC5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCC1SC2S/C(=N\C)NC2C(O)C1O
InChIInChI=1S/C9H16N2O2S2/c1-3-4-6(12)7(13)5-8(14-4)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)
InChIKeyYLSIIUJRTGPVNL-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.25
Rot. Bonds1

About 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol

5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 137145499) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID137145499
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCCC1SC2S/C(=N\C)NC2C(O)C1O
InChIInChI=1S/C9H16N2O2S2/c1-3-4-6(12)7(13)5-8(14-4)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)
InChIKeyYLSIIUJRTGPVNL-UHFFFAOYSA-N
XLogP0.25
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5R,6S,7R,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 136661808
(3aR,5R,6R,7S,7aR)-5-ethyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607178
(3aR,5S,6S,7R,7aR)-5-[(1S)-1-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137254582
(3aR,6S,7R,7aR)-5-[(1S)-1-hydroxypentyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137137026
5-[2-(ethylamino)ethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137161004
5-[(cyclopentylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137091810
1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one
CID 137098143
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl-methylcarbamic acid
CID 137123499
5-(benzylsulfonylmethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137127842
(3aR,5R,6S,7aR)-5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137176936
(3aR,6S,7aR)-2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137141098
2-methylimino-5-[(prop-2-enylamino)methyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
CID 137128848

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol (CID 137145499) is 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol is CCC1SC2S/C(=N\C)NC2C(O)C1O.
What is the InChIKey of 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is YLSIIUJRTGPVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-3-4-6(12)7(13)5-8(14-4)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol?
5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 248.37 g/mol, XLogP of 0.25, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 137145499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).