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

C12H16FNO3S — CID 129365565

IUPAC(3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
SMILESCN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C12H16FNO3S/c1-14(6-9-3-2-4-10(13)5-9)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyHMCBKQZSQXAHGE-RYUDHWBXSA-N
MW273.33 g/mol
LogP0.42
Rot. Bonds3

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

(3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 129365565) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
PubChem CID129365565
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name(3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
SMILESCN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O
InChIInChI=1S/C12H16FNO3S/c1-14(6-9-3-2-4-10(13)5-9)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3/t11-,12-/m0/s1
InChIKeyHMCBKQZSQXAHGE-RYUDHWBXSA-N
XLogP0.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
2-[(3-fluorophenyl)methyl-methylamino]cyclohexan-1-ol
CID 60714854
(3R,4R)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365563
(3R,4S)-4-[methyl-[(4-methylphenyl)methyl]amino]-1,1-dioxothiolan-3-ol
CID 129365562
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890027
(3S,4S)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890029
4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 115773224
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-3-methylbenzamide
CID 40643489
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734
N-[(3-fluorophenyl)methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 111332559
N-[(3S)-1,1-dioxothiolan-3-yl]-4-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 40643505

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol (CID 129365565) is (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol is CN(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is HMCBKQZSQXAHGE-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-14(6-9-3-2-4-10(13)5-9)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
(3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol has a molecular weight of 273.33 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 129365565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).