N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine

C12H16FNO2S — CID 43177596

IUPACN-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C12H16FNO2S/c1-9(11-4-2-3-5-12(11)13)14-10-6-7-17(15,16)8-10/h2-5,9-10,14H,6-8H2,1H3
InChIKeyVIJOQAXAOQLPLA-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.66
Rot. Bonds3

About N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine

N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 43177596) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID43177596
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC NameN-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C12H16FNO2S/c1-9(11-4-2-3-5-12(11)13)14-10-6-7-17(15,16)8-10/h2-5,9-10,14H,6-8H2,1H3
InChIKeyVIJOQAXAOQLPLA-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 81422839
N-(1-naphthalen-1-ylethyl)-1,1-dioxothiolan-3-amine
CID 43177589
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
N-[1-(2-fluorophenyl)ethyl]cyclooctanamine
CID 43080224
N-[(1R)-1-(furan-2-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 81402788
N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine
CID 43511636
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-propan-2-ylpiperidin-4-amine
CID 28716756
N-[1-(2-fluorophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448317
2-[1-[(1,1-dioxothiolan-3-yl)amino]ethyl]-4-methoxyphenol
CID 43190984
N-[1-(2-fluorophenyl)ethyl]azepan-4-amine
CID 103981604
N-[1-(5-bromofuran-2-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 104651994
3-[1-(2-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066344

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 43177596) is N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine is CC(NC1CCS(=O)(=O)C1)c1ccccc1F.
What is the InChIKey of N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is VIJOQAXAOQLPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-9(11-4-2-3-5-12(11)13)14-10-6-7-17(15,16)8-10/h2-5,9-10,14H,6-8H2,1H3.
What are the key properties of N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 257.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43177596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).