(3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

C10H17FN2O3S — CID 69097922

IUPAC(3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=NC2C(O)C(O)C(CCF)O[C@H]2S1
InChIInChI=1S/C10H17FN2O3S/c1-13(2)10-12-6-8(15)7(14)5(3-4-11)16-9(6)17-10/h5-9,14-15H,3-4H2,1-2H3/t5?,6?,7?,8?,9-/m0/s1
InChIKeyRYCBYBCJLPOLMI-XOBOAYSZSA-N
MW264.32 g/mol
LogP-0.17
Rot. Bonds2

About (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

(3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 69097922) has the molecular formula C10H17FN2O3S and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID69097922
Molecular FormulaC10H17FN2O3S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name(3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCN(C)C1=NC2C(O)C(O)C(CCF)O[C@H]2S1
InChIInChI=1S/C10H17FN2O3S/c1-13(2)10-12-6-8(15)7(14)5(3-4-11)16-9(6)17-10/h5-9,14-15H,3-4H2,1-2H3/t5?,6?,7?,8?,9-/m0/s1
InChIKeyRYCBYBCJLPOLMI-XOBOAYSZSA-N
XLogP-0.17
TPSA65.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 69097922) is (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CN(C)C1=NC2C(O)C(O)C(CCF)O[C@H]2S1.
What is the InChIKey of (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is RYCBYBCJLPOLMI-XOBOAYSZSA-N. The full InChI is InChI=1S/C10H17FN2O3S/c1-13(2)10-12-6-8(15)7(14)5(3-4-11)16-9(6)17-10/h5-9,14-15H,3-4H2,1-2H3/t5?,6?,7?,8?,9-/m0/s1.
What are the key properties of (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 264.32 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-(dimethylamino)-5-(2-fluoroethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 69097922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).