N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine

C10H11F2NO2S — CID 165451307

IUPACN-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
SMILESO=S1(=O)CC(NCc2cc(F)cc(F)c2)C1
InChIInChI=1S/C10H11F2NO2S/c11-8-1-7(2-9(12)3-8)4-13-10-5-16(14,15)6-10/h1-3,10,13H,4-6H2
InChIKeyLCTWMKZFYPXPKU-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.85
Rot. Bonds3

About N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine

N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine (PubChem CID 165451307) has the molecular formula C10H11F2NO2S and a molecular weight of 247.27 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
PubChem CID165451307
Molecular FormulaC10H11F2NO2S
Molecular Weight247.27 g/mol
Exact Mass247.05
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
SMILESO=S1(=O)CC(NCc2cc(F)cc(F)c2)C1
InChIInChI=1S/C10H11F2NO2S/c11-8-1-7(2-9(12)3-8)4-13-10-5-16(14,15)6-10/h1-3,10,13H,4-6H2
InChIKeyLCTWMKZFYPXPKU-UHFFFAOYSA-N
XLogP0.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
N-[(3,5-difluorophenyl)methyl]piperidin-4-amine
CID 68801078
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(2,3-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
CID 165451308
(3S,4S)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890029
(3R,4R)-4-[(3-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 51890027
N-[(3,5-difluorophenyl)methyl]-1-propylpiperidin-4-amine
CID 115708311
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
CID 79891410
1-tert-butyl-N-[(3,5-difluorophenyl)methyl]piperidin-4-amine
CID 103776736
N-[(3-fluoro-5-propan-2-ylphenyl)methyl]-1-methylazetidin-3-amine
CID 129264272
4-[(4-fluorophenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 60665713
N-[(3-bromo-5-fluorophenyl)methyl]-4-chlorocyclohexan-1-amine
CID 79708463

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine (CID 165451307) is N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine is O=S1(=O)CC(NCc2cc(F)cc(F)c2)C1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine?
The InChIKey is LCTWMKZFYPXPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S/c11-8-1-7(2-9(12)3-8)4-13-10-5-16(14,15)6-10/h1-3,10,13H,4-6H2.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine?
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine has a molecular weight of 247.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine is sourced from PubChem (CID 165451307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).