(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol

C11H14FNO3S — CID 51890027

IUPAC(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@H](NCc2cccc(F)c2)[C@@H](O)C1
InChIInChI=1S/C11H14FNO3S/c12-9-3-1-2-8(4-9)5-13-10-6-17(15,16)7-11(10)14/h1-4,10-11,13-14H,5-7H2/t10-,11-/m0/s1
InChIKeyVXFKOMXQJQZCMW-QWRGUYRKSA-N
MW259.30 g/mol
LogP0.07
Rot. Bonds3

About (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol

(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 51890027) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
PubChem CID51890027
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC Name(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
SMILESO=S1(=O)C[C@H](NCc2cccc(F)c2)[C@@H](O)C1
InChIInChI=1S/C11H14FNO3S/c12-9-3-1-2-8(4-9)5-13-10-6-17(15,16)7-11(10)14/h1-4,10-11,13-14H,5-7H2/t10-,11-/m0/s1
InChIKeyVXFKOMXQJQZCMW-QWRGUYRKSA-N
XLogP0.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol (CID 51890027) is (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol is O=S1(=O)C[C@H](NCc2cccc(F)c2)[C@@H](O)C1.
What is the InChIKey of (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is VXFKOMXQJQZCMW-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H14FNO3S/c12-9-3-1-2-8(4-9)5-13-10-6-17(15,16)7-11(10)14/h1-4,10-11,13-14H,5-7H2/t10-,11-/m0/s1.
What are the key properties of (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 259.30 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 51890027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).