8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine

C13H18FNOS2 — CID 115896118

IUPAC8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(CNC1CCSc2c(F)cccc21)S(C)=O
InChIInChI=1S/C13H18FNOS2/c1-9(18(2)16)8-15-12-6-7-17-13-10(12)4-3-5-11(13)14/h3-5,9,12,15H,6-8H2,1-2H3
InChIKeyNCZAPIKUXISZAX-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.72
Rot. Bonds4

About 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 115896118) has the molecular formula C13H18FNOS2 and a molecular weight of 287.42 g/mol. Its IUPAC name is 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID115896118
Molecular FormulaC13H18FNOS2
Molecular Weight287.42 g/mol
Exact Mass287.08
IUPAC Name8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(CNC1CCSc2c(F)cccc21)S(C)=O
InChIInChI=1S/C13H18FNOS2/c1-9(18(2)16)8-15-12-6-7-17-13-10(12)4-3-5-11(13)14/h3-5,9,12,15H,6-8H2,1-2H3
InChIKeyNCZAPIKUXISZAX-UHFFFAOYSA-N
XLogP2.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 115896118) is 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine is CC(CNC1CCSc2c(F)cccc21)S(C)=O.
What is the InChIKey of 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is NCZAPIKUXISZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS2/c1-9(18(2)16)8-15-12-6-7-17-13-10(12)4-3-5-11(13)14/h3-5,9,12,15H,6-8H2,1-2H3.
What are the key properties of 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 287.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 115896118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).