(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C10H16N2O3S — CID 69083309

IUPAC(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16N2O3S/c1-4-5-7(13)8(14)6-9(15-5)16-10(11-6)12(2)3/h4-9,13-14H,1H2,2-3H3/t5-,6-,7-,8-,9-/m1/s1
InChIKeyYUMLEEIHOGJJQQ-JGKVKWKGSA-N
MW244.32 g/mol
LogP-0.35
Rot. Bonds1

About (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69083309) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69083309
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H16N2O3S/c1-4-5-7(13)8(14)6-9(15-5)16-10(11-6)12(2)3/h4-9,13-14H,1H2,2-3H3/t5-,6-,7-,8-,9-/m1/s1
InChIKeyYUMLEEIHOGJJQQ-JGKVKWKGSA-N
XLogP-0.35
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69083309) is (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is C=C[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O.
What is the InChIKey of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is YUMLEEIHOGJJQQ-JGKVKWKGSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-4-5-7(13)8(14)6-9(15-5)16-10(11-6)12(2)3/h4-9,13-14H,1H2,2-3H3/t5-,6-,7-,8-,9-/m1/s1.
What are the key properties of (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 244.32 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-ethenyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69083309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).