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

C17H18FNS2 — CID 60976209

IUPAC8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2NCCSc1ccccc1
InChIInChI=1S/C17H18FNS2/c18-15-8-4-7-14-16(9-11-21-17(14)15)19-10-12-20-13-5-2-1-3-6-13/h1-8,16,19H,9-12H2
InChIKeyIJHVUGQXHZOJOH-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.74
Rot. Bonds5

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

8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 60976209) has the molecular formula C17H18FNS2 and a molecular weight of 319.47 g/mol. Its IUPAC name is 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID60976209
Molecular FormulaC17H18FNS2
Molecular Weight319.47 g/mol
Exact Mass319.09
IUPAC Name8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine
SMILESFc1cccc2c1SCCC2NCCSc1ccccc1
InChIInChI=1S/C17H18FNS2/c18-15-8-4-7-14-16(9-11-21-17(14)15)19-10-12-20-13-5-2-1-3-6-13/h1-8,16,19H,9-12H2
InChIKeyIJHVUGQXHZOJOH-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.74
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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Related Compounds

8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113348557
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589
4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 64912576
8-fluoro-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43758296
8-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 115894039
8-fluoro-N-[2-(oxolan-3-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 104538069
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide
CID 103776635
8-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63242211
1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 43776271
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115575511
8-fluoro-N-(2-imidazol-1-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 60701951
[1-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclohexyl]methanol
CID 115892905

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine (CID 60976209) is 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine is Fc1cccc2c1SCCC2NCCSc1ccccc1.
What is the InChIKey of 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is IJHVUGQXHZOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNS2/c18-15-8-4-7-14-16(9-11-21-17(14)15)19-10-12-20-13-5-2-1-3-6-13/h1-8,16,19H,9-12H2.
What are the key properties of 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine?
8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 319.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-(2-phenylsulfanylethyl)-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 60976209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).