N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine

C13H18FNO3S — CID 43730186

IUPACN-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine
SMILESCCOc1cc(F)ccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18FNO3S/c1-2-18-13-9-10(14)3-4-12(13)15-11-5-7-19(16,17)8-6-11/h3-4,9,11,15H,2,5-8H2,1H3
InChIKeyVSDRXVJTPUZIHA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.21
Rot. Bonds4

About N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine

N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine (PubChem CID 43730186) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine
PubChem CID43730186
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC NameN-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine
SMILESCCOc1cc(F)ccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18FNO3S/c1-2-18-13-9-10(14)3-4-12(13)15-11-5-7-19(16,17)8-6-11/h3-4,9,11,15H,2,5-8H2,1H3
InChIKeyVSDRXVJTPUZIHA-UHFFFAOYSA-N
XLogP2.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine
CID 54981381
2-ethoxy-N-(3-ethoxycyclobutyl)-4-fluoroaniline
CID 112568490
N-(2-ethoxy-4-fluorophenyl)-1-ethylazepan-4-amine
CID 65074721
N-(2-ethoxy-4-fluorophenyl)-2,3-dihydro-1H-inden-2-amine
CID 43730188
N-(2-ethoxy-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43787969
2-ethoxy-4-fluoro-N-(3-phenylcyclobutyl)aniline
CID 43730168
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine
CID 60934699
2-ethoxy-4-fluoro-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044191
N-(2-ethoxy-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43730192
3-(2-ethoxy-4-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71975576
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181
N-(2-ethoxy-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840390

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine (CID 43730186) is N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine is CCOc1cc(F)ccc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine?
The InChIKey is VSDRXVJTPUZIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-2-18-13-9-10(14)3-4-12(13)15-11-5-7-19(16,17)8-6-11/h3-4,9,11,15H,2,5-8H2,1H3.
What are the key properties of N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine?
N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine has a molecular weight of 287.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43730186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).