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

C13H16FNS — CID 115575511

IUPAC8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESC=C(C)CNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H16FNS/c1-9(2)8-15-12-6-7-16-13-10(12)4-3-5-11(13)14/h3-5,12,15H,1,6-8H2,2H3
InChIKeyGHOLLMYGCUCFMY-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.53
Rot. Bonds3

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

8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 115575511) has the molecular formula C13H16FNS and a molecular weight of 237.34 g/mol. Its IUPAC name is 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID115575511
Molecular FormulaC13H16FNS
Molecular Weight237.34 g/mol
Exact Mass237.10
IUPAC Name8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESC=C(C)CNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H16FNS/c1-9(2)8-15-12-6-7-16-13-10(12)4-3-5-11(13)14/h3-5,12,15H,1,6-8H2,2H3
InChIKeyGHOLLMYGCUCFMY-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 115575511) is 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine is C=C(C)CNC1CCSc2c(F)cccc21.
What is the InChIKey of 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is GHOLLMYGCUCFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNS/c1-9(2)8-15-12-6-7-16-13-10(12)4-3-5-11(13)14/h3-5,12,15H,1,6-8H2,2H3.
What are the key properties of 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 237.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 115575511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).