8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C15H20FNOS — CID 115894039

IUPAC8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESC=C(C)COCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C15H20FNOS/c1-11(2)10-18-8-7-17-14-6-9-19-15-12(14)4-3-5-13(15)16/h3-5,14,17H,1,6-10H2,2H3
InChIKeyHKDRKOLAXVYCNC-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.54
Rot. Bonds6

About 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 115894039) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID115894039
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESC=C(C)COCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C15H20FNOS/c1-11(2)10-18-8-7-17-14-6-9-19-15-12(14)4-3-5-13(15)16/h3-5,14,17H,1,6-10H2,2H3
InChIKeyHKDRKOLAXVYCNC-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 115894039) is 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is C=C(C)COCCNC1CCSc2c(F)cccc21.
What is the InChIKey of 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is HKDRKOLAXVYCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-11(2)10-18-8-7-17-14-6-9-19-15-12(14)4-3-5-13(15)16/h3-5,14,17H,1,6-10H2,2H3.
What are the key properties of 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 281.40 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 115894039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).