1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine

C10H10F3NO2S — CID 55118632

IUPAC1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
SMILESO=S1(=O)CCC(Nc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C10H10F3NO2S/c11-7-3-9(13)10(4-8(7)12)14-6-1-2-17(15,16)5-6/h3-4,6,14H,1-2,5H2
InChIKeyKTXVTSVFKDMMAJ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.70
Rot. Bonds2

About 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine

1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine (PubChem CID 55118632) has the molecular formula C10H10F3NO2S and a molecular weight of 265.26 g/mol. Its IUPAC name is 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
PubChem CID55118632
Molecular FormulaC10H10F3NO2S
Molecular Weight265.26 g/mol
Exact Mass265.04
IUPAC Name1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
SMILESO=S1(=O)CCC(Nc2cc(F)c(F)cc2F)C1
InChIInChI=1S/C10H10F3NO2S/c11-7-3-9(13)10(4-8(7)12)14-6-1-2-17(15,16)5-6/h3-4,6,14H,1-2,5H2
InChIKeyKTXVTSVFKDMMAJ-UHFFFAOYSA-N
XLogP1.70
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 107633424
3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile
CID 55160660
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
N-(2-bromo-4,6-difluorophenyl)-1,1-dioxothiolan-3-amine
CID 43347704
N-(4-chloro-2-iodophenyl)-1,1-dioxothiolan-3-amine
CID 107632504
N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
N-(3-chloro-2-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 43123013
4-N-(1,1-dioxothiolan-3-yl)-2-fluoro-1-N-methyl-1-N-propan-2-ylbenzene-1,4-diamine
CID 63162631
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
CID 63162524
1,1-dioxo-N-(2,4,6-trichlorophenyl)thiolan-3-amine
CID 43126505
tert-butyl N-[3-[(1,1-dioxothiolan-3-yl)amino]-4-fluorophenyl]carbamate
CID 107241040

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine (CID 55118632) is 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine is O=S1(=O)CCC(Nc2cc(F)c(F)cc2F)C1.
What is the InChIKey of 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine?
The InChIKey is KTXVTSVFKDMMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO2S/c11-7-3-9(13)10(4-8(7)12)14-6-1-2-17(15,16)5-6/h3-4,6,14H,1-2,5H2.
What are the key properties of 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine?
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine has a molecular weight of 265.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine is sourced from PubChem (CID 55118632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).