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

C9H14FNO3S — CID 129224234

IUPAC(3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(C)F)O[C@@H]2S1
InChIInChI=1S/C9H14FNO3S/c1-3(10)8-7(13)6(12)5-9(14-8)15-4(2)11-5/h3,5-9,12-13H,1-2H3/t3?,5-,6-,7+,8-,9-/m1/s1
InChIKeyTYZSKYDLJTYSHD-WNFHANRUSA-N
MW235.28 g/mol
LogP0.32
Rot. Bonds1

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

(3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (PubChem CID 129224234) has the molecular formula C9H14FNO3S and a molecular weight of 235.28 g/mol. Its IUPAC name is (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.

Molecular Properties

Compound Name(3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
PubChem CID129224234
Molecular FormulaC9H14FNO3S
Molecular Weight235.28 g/mol
Exact Mass235.07
IUPAC Name(3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
SMILESCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(C)F)O[C@@H]2S1
InChIInChI=1S/C9H14FNO3S/c1-3(10)8-7(13)6(12)5-9(14-8)15-4(2)11-5/h3,5-9,12-13H,1-2H3/t3?,5-,6-,7+,8-,9-/m1/s1
InChIKeyTYZSKYDLJTYSHD-WNFHANRUSA-N
XLogP0.32
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-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,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The IUPAC name of (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol (CID 129224234) is (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol.
What is the SMILES notation for (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The canonical SMILES for (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(C)F)O[C@@H]2S1.
What is the InChIKey of (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
The InChIKey is TYZSKYDLJTYSHD-WNFHANRUSA-N. The full InChI is InChI=1S/C9H14FNO3S/c1-3(10)8-7(13)6(12)5-9(14-8)15-4(2)11-5/h3,5-9,12-13H,1-2H3/t3?,5-,6-,7+,8-,9-/m1/s1.
What are the key properties of (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol?
(3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol has a molecular weight of 235.28 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,7R,7aR)-5-(1-fluoroethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol is sourced from PubChem (CID 129224234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).