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

C13H18FNOS — CID 43232891

IUPACN-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCOCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H18FNOS/c1-2-16-8-7-15-12-6-9-17-13-10(12)4-3-5-11(13)14/h3-5,12,15H,2,6-9H2,1H3
InChIKeyLFUYVODKOPKJIY-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.99
Rot. Bonds5

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

N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43232891) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43232891
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC NameN-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCOCCNC1CCSc2c(F)cccc21
InChIInChI=1S/C13H18FNOS/c1-2-16-8-7-15-12-6-9-17-13-10(12)4-3-5-11(13)14/h3-5,12,15H,2,6-9H2,1H3
InChIKeyLFUYVODKOPKJIY-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine (CID 43232891) is N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is CCOCCNC1CCSc2c(F)cccc21.
What is the InChIKey of N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is LFUYVODKOPKJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-2-16-8-7-15-12-6-9-17-13-10(12)4-3-5-11(13)14/h3-5,12,15H,2,6-9H2,1H3.
What are the key properties of N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine?
N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 255.36 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43232891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).