N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine

C13H17F2NO2S — CID 63922629

IUPACN-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO2S/c1-9(13-11(14)5-2-6-12(13)15)16-10-4-3-7-19(17,18)8-10/h2,5-6,9-10,16H,3-4,7-8H2,1H3
InChIKeyXWHAMJSJETXMOM-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.19
Rot. Bonds3

About N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine

N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 63922629) has the molecular formula C13H17F2NO2S and a molecular weight of 289.35 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
PubChem CID63922629
Molecular FormulaC13H17F2NO2S
Molecular Weight289.35 g/mol
Exact Mass289.09
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO2S/c1-9(13-11(14)5-2-6-12(13)15)16-10-4-3-7-19(17,18)8-10/h2,5-6,9-10,16H,3-4,7-8H2,1H3
InChIKeyXWHAMJSJETXMOM-UHFFFAOYSA-N
XLogP2.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-[1-(2,6-difluorophenyl)ethyl]oxan-3-amine
CID 63360319
(3S)-N-[(2R)-1-(2-fluorophenoxy)-3,3-dimethylbutan-2-yl]-1,1-dioxothian-3-amine
CID 99851286
4-N-[1-(2,6-difluorophenyl)ethyl]cyclohexane-1,4-diamine
CID 62314218
N-[1-(2,6-difluorophenyl)ethyl]-1-propan-2-ylazepan-4-amine
CID 65073904
N-[1-(3-fluorophenyl)propyl]-1,1-dioxothian-3-amine
CID 114871597
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81422839
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 75441562
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923883

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine (CID 63922629) is N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine is CC(NC1CCCS(=O)(=O)C1)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is XWHAMJSJETXMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2S/c1-9(13-11(14)5-2-6-12(13)15)16-10-4-3-7-19(17,18)8-10/h2,5-6,9-10,16H,3-4,7-8H2,1H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine?
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 289.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).