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

C9H16N2O2S2 — CID 136596507

IUPAC(3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol
SMILESC/N=C1/N[C@@H]2C[C@H](O)[C@@H]([C@H](C)O)S[C@@H]2S1
InChIInChI=1S/C9H16N2O2S2/c1-4(12)7-6(13)3-5-8(14-7)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5+,6-,7+,8+/m0/s1
InChIKeyMWNSLTYIIVHOQL-BZCSJUTBSA-N
MW248.37 g/mol
LogP0.25
Rot. Bonds1

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

(3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol (PubChem CID 136596507) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol
PubChem CID136596507
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name(3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol
SMILESC/N=C1/N[C@@H]2C[C@H](O)[C@@H]([C@H](C)O)S[C@@H]2S1
InChIInChI=1S/C9H16N2O2S2/c1-4(12)7-6(13)3-5-8(14-7)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5+,6-,7+,8+/m0/s1
InChIKeyMWNSLTYIIVHOQL-BZCSJUTBSA-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'}

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

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Related Compounds

(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
5-(difluoromethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]oxazol-6-ol
CID 137104316
(3aR,5R,6S,7aR)-2-ethylimino-5-[(1R)-1-hydroxyethyl]-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607189
(1S)-1-[(3aR,5S,7aR)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]-2-fluoroethanol
CID 136506917
(3aR,5R,6R,7S,7aR)-7-fluoro-5-(1-hydroxyethyl)-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 147453692
(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
5-ethyl-2-ethylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137151037
2-(dimethylamino)-5-[1-[(5-ethyl-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-yl)peroxy]ethyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-ol
CID 137048869
(3aR,5S,7S,7aR)-5-[(cyclobutylamino)methyl]-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-7-ol
CID 137141078
(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
(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
2-(1-hydroxyethyl)-4,5-dimethylcyclohexan-1-ol
CID 23443116

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol?
The IUPAC name of (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol (CID 136596507) is (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol.
What is the SMILES notation for (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol?
The canonical SMILES for (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol is C/N=C1/N[C@@H]2C[C@H](O)[C@@H]([C@H](C)O)S[C@@H]2S1.
What is the InChIKey of (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol?
The InChIKey is MWNSLTYIIVHOQL-BZCSJUTBSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-4(12)7-6(13)3-5-8(14-7)15-9(10-2)11-5/h4-8,12-13H,3H2,1-2H3,(H,10,11)/t4-,5+,6-,7+,8+/m0/s1.
What are the key properties of (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol?
(3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol 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 (3aR,5R,6S,7aR)-5-[(1S)-1-hydroxyethyl]-2-methylimino-1,3a,5,6,7,7a-hexahydrothiopyrano[3,2-d][1,3]thiazol-6-ol is sourced from PubChem (CID 136596507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).