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

C13H18FNO2S — CID 43382131

IUPAC6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)CNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO2S/c1-9(2)8-15-12-5-6-18(16,17)13-4-3-10(14)7-11(12)13/h3-4,7,9,12,15H,5-6,8H2,1-2H3
InChIKeyODBNVFBFWZBPII-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.29
Rot. Bonds3

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

6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43382131) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43382131
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)CNC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO2S/c1-9(2)8-15-12-5-6-18(16,17)13-4-3-10(14)7-11(12)13/h3-4,7,9,12,15H,5-6,8H2,1-2H3
InChIKeyODBNVFBFWZBPII-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43382131) is 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CC(C)CNC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ODBNVFBFWZBPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-9(2)8-15-12-5-6-18(16,17)13-4-3-10(14)7-11(12)13/h3-4,7,9,12,15H,5-6,8H2,1-2H3.
What are the key properties of 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-(2-methylpropyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43382131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).