2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol

C17H18FNOS — CID 63064987

IUPAC2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol
SMILESCC(NC1CCSc2ccccc21)c1ccc(F)cc1O
InChIInChI=1S/C17H18FNOS/c1-11(13-7-6-12(18)10-16(13)20)19-15-8-9-21-17-5-3-2-4-14(15)17/h2-7,10-11,15,19-20H,8-9H2,1H3
InChIKeyLMQZKNOBQUNKLF-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.42
Rot. Bonds3

About 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol

2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol (PubChem CID 63064987) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol
PubChem CID63064987
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol
SMILESCC(NC1CCSc2ccccc21)c1ccc(F)cc1O
InChIInChI=1S/C17H18FNOS/c1-11(13-7-6-12(18)10-16(13)20)19-15-8-9-21-17-5-3-2-4-14(15)17/h2-7,10-11,15,19-20H,8-9H2,1H3
InChIKeyLMQZKNOBQUNKLF-UHFFFAOYSA-N
XLogP4.42
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol (CID 63064987) is 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol is CC(NC1CCSc2ccccc21)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol?
The InChIKey is LMQZKNOBQUNKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-11(13-7-6-12(18)10-16(13)20)19-15-8-9-21-17-5-3-2-4-14(15)17/h2-7,10-11,15,19-20H,8-9H2,1H3.
What are the key properties of 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol?
2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol has a molecular weight of 303.40 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)ethyl]-5-fluorophenol is sourced from PubChem (CID 63064987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).