N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine

C11H14FNO3S — CID 54968460

IUPACN-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine
SMILESCOc1cc(F)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14FNO3S/c1-16-11-6-8(12)2-3-10(11)13-9-4-5-17(14,15)7-9/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyGSVKEVJOPVZSIK-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.43
Rot. Bonds3

About N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine

N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine (PubChem CID 54968460) has the molecular formula C11H14FNO3S and a molecular weight of 259.30 g/mol. Its IUPAC name is N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine
PubChem CID54968460
Molecular FormulaC11H14FNO3S
Molecular Weight259.30 g/mol
Exact Mass259.07
IUPAC NameN-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine
SMILESCOc1cc(F)ccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14FNO3S/c1-16-11-6-8(12)2-3-10(11)13-9-4-5-17(14,15)7-9/h2-3,6,9,13H,4-5,7H2,1H3
InChIKeyGSVKEVJOPVZSIK-UHFFFAOYSA-N
XLogP1.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine (CID 54968460) is N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine is COc1cc(F)ccc1NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is GSVKEVJOPVZSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3S/c1-16-11-6-8(12)2-3-10(11)13-9-4-5-17(14,15)7-9/h2-3,6,9,13H,4-5,7H2,1H3.
What are the key properties of N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine?
N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 259.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-methoxyphenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 54968460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).