N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine

C12H14Cl2FNO2S — CID 43233778

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2FNO2S/c1-7(16-8-2-3-19(17,18)6-8)9-4-12(15)11(14)5-10(9)13/h4-5,7-8,16H,2-3,6H2,1H3
InChIKeyVQCOMJDZNHRYSD-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.97
Rot. Bonds3

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 43233778) has the molecular formula C12H14Cl2FNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID43233778
Molecular FormulaC12H14Cl2FNO2S
Molecular Weight326.22 g/mol
Exact Mass325.01
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCC(NC1CCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2FNO2S/c1-7(16-8-2-3-19(17,18)6-8)9-4-12(15)11(14)5-10(9)13/h4-5,7-8,16H,2-3,6H2,1H3
InChIKeyVQCOMJDZNHRYSD-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.97
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

2-(2,4-Dichlorophenyl)-1,3-thiazolidine
CID 3050889
N-[(2-chloro-4-fluorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 53531683
(2-Chloro-5-fluorobenzyl)(1,1-dioxidotetrahydro-3-thienyl)ethylamine
CID 70786210
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 75431868
2-(2,4-Dichlorophenyl)-3-methylsulfonyl-1,3-thiazolidine
CID 3152942
3,5-Bis(4-chlorophenyl)-1,4-thiazinane 1,1-dioxide
CID 15509376
1-[1-(2-Chloro-4-fluorophenyl)ethyl]-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 71915987
N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
CID 75426538
4,6-dichloro-N-(4-methylsulfonylbutan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 75434117
1-(4-chlorophenyl)-N-[(1,1-dioxothiolan-2-yl)methyl]propan-2-amine
CID 91646932
N-[(3,5-dichlorophenyl)methyl]-1-(1,1-dioxothian-4-yl)ethanamine
CID 134158264
(2S,3S)-N-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-1,1-dioxothiolan-3-amine
CID 137976848

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 43233778) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine is CC(NC1CCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is VQCOMJDZNHRYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FNO2S/c1-7(16-8-2-3-19(17,18)6-8)9-4-12(15)11(14)5-10(9)13/h4-5,7-8,16H,2-3,6H2,1H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 326.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43233778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).