(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C10H13F3N2O3S — CID 76901197

IUPAC(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C([C@H]1O[C@H]2SC(NC)=N[C@H]2[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O3S/c1-3(10(11,12)13)7-6(17)5(16)4-8(18-7)19-9(14-2)15-4/h4-8,16-17H,1H2,2H3,(H,14,15)/t4-,5+,6-,7+,8-/m0/s1
InChIKeyTUCBBYDDDWUBJZ-YMVPXFTJSA-N
MW298.29 g/mol
LogP0.24
Rot. Bonds1

About (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 76901197) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID76901197
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESC=C([C@H]1O[C@H]2SC(NC)=N[C@H]2[C@@H](O)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C10H13F3N2O3S/c1-3(10(11,12)13)7-6(17)5(16)4-8(18-7)19-9(14-2)15-4/h4-8,16-17H,1H2,2H3,(H,14,15)/t4-,5+,6-,7+,8-/m0/s1
InChIKeyTUCBBYDDDWUBJZ-YMVPXFTJSA-N
XLogP0.24
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 76901197) is (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-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(NC)=N[C@H]2[C@@H](O)[C@@H]1O)C(F)(F)F.
What is the InChIKey of (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is TUCBBYDDDWUBJZ-YMVPXFTJSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-3(10(11,12)13)7-6(17)5(16)4-8(18-7)19-9(14-2)15-4/h4-8,16-17H,1H2,2H3,(H,14,15)/t4-,5+,6-,7+,8-/m0/s1.
What are the key properties of (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 298.29 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,6S,7R,7aS)-2-(methylamino)-5-(3,3,3-trifluoroprop-1-en-2-yl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 76901197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).