6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C12H16FNO3S — CID 43382129

IUPAC6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOCCNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H16FNO3S/c1-17-6-5-14-11-4-7-18(15,16)12-3-2-9(13)8-10(11)12/h2-3,8,11,14H,4-7H2,1H3
InChIKeyAGTUTYKDBVDDCE-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.28
Rot. Bonds4

About 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43382129) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43382129
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOCCNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H16FNO3S/c1-17-6-5-14-11-4-7-18(15,16)12-3-2-9(13)8-10(11)12/h2-3,8,11,14H,4-7H2,1H3
InChIKeyAGTUTYKDBVDDCE-UHFFFAOYSA-N
XLogP1.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43382129) is 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is COCCNC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is AGTUTYKDBVDDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-17-6-5-14-11-4-7-18(15,16)12-3-2-9(13)8-10(11)12/h2-3,8,11,14H,4-7H2,1H3.
What are the key properties of 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 273.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-methoxyethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43382129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).