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

C13H16Cl2FNO2S — CID 63922928

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2S/c1-8(10-5-13(16)12(15)6-11(10)14)17-9-3-2-4-20(18,19)7-9/h5-6,8-9,17H,2-4,7H2,1H3
InChIKeyTVNRNWPJCZGXSK-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.36
Rot. Bonds3

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

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 63922928) has the molecular formula C13H16Cl2FNO2S and a molecular weight of 340.25 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine
PubChem CID63922928
Molecular FormulaC13H16Cl2FNO2S
Molecular Weight340.25 g/mol
Exact Mass339.03
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine
SMILESCC(NC1CCCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H16Cl2FNO2S/c1-8(10-5-13(16)12(15)6-11(10)14)17-9-3-2-4-20(18,19)7-9/h5-6,8-9,17H,2-4,7H2,1H3
InChIKeyTVNRNWPJCZGXSK-UHFFFAOYSA-N
XLogP3.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.36
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-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-[1-(2-chloro-6-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 71978582
3-(4-Chlorophenyl)-4-(3-ethylsulfonylpropyl)thiomorpholine
CID 71999873
3-(4-Chlorophenyl)-4-(3-methylsulfonylpropyl)thiomorpholine
CID 72011953
3-(4-Chlorophenyl)-4-(2-methylsulfonylethyl)thiomorpholine
CID 72011954
N-[2-[3-(4-chlorophenyl)thiomorpholin-4-yl]ethyl]methanesulfonamide
CID 72011957
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72130794
N-[1-(4-chlorophenyl)ethyl]-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 75427998
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 75431868
3,5-Bis(4-chlorophenyl)-1,4-thiazinane 1,1-dioxide
CID 15509376
N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
CID 75426538

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine (CID 63922928) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine is CC(NC1CCCS(=O)(=O)C1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is TVNRNWPJCZGXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2S/c1-8(10-5-13(16)12(15)6-11(10)14)17-9-3-2-4-20(18,19)7-9/h5-6,8-9,17H,2-4,7H2,1H3.
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 340.25 g/mol, XLogP of 3.36, 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-dioxothian-3-amine is sourced from PubChem (CID 63922928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).