4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol

C12H16FNO3S — CID 60665827

IUPAC4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
SMILESCN(Cc1ccccc1F)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H16FNO3S/c1-14(6-9-4-2-3-5-10(9)13)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3
InChIKeyZSQPNWZOUJSDFA-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.42
Rot. Bonds3

About 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol

4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol (PubChem CID 60665827) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
PubChem CID60665827
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
SMILESCN(Cc1ccccc1F)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H16FNO3S/c1-14(6-9-4-2-3-5-10(9)13)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3
InChIKeyZSQPNWZOUJSDFA-UHFFFAOYSA-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-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129365565
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 134012637
(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-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
4-[2,2-difluoroethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 115773224
4-[2-hydroxyethyl(methyl)amino]-1,1-dioxothiolan-3-ol
CID 60665734
(3S,4S)-4-(N-ethylanilino)-1,1-dioxothiolan-3-ol
CID 126846713
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
2-(azetidin-3-yl)-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 64616563
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol (CID 60665827) is 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol is CN(Cc1ccccc1F)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
The InChIKey is ZSQPNWZOUJSDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-14(6-9-4-2-3-5-10(9)13)11-7-18(16,17)8-12(11)15/h2-5,11-12,15H,6-8H2,1H3.
What are the key properties of 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol?
4-[(2-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 4-[(2-fluorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 60665827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).