4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol

C15H13ClFNOS — CID 64794262

IUPAC4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol
SMILESOc1ccc(NC2CCSc3ccc(Cl)cc32)cc1F
InChIInChI=1S/C15H13ClFNOS/c16-9-1-4-15-11(7-9)13(5-6-20-15)18-10-2-3-14(19)12(17)8-10/h1-4,7-8,13,18-19H,5-6H2
InChIKeyFZUSXGSUUNHSLJ-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.83
Rot. Bonds2

About 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol

4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol (PubChem CID 64794262) has the molecular formula C15H13ClFNOS and a molecular weight of 309.79 g/mol. Its IUPAC name is 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol.

Molecular Properties

Compound Name4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol
PubChem CID64794262
Molecular FormulaC15H13ClFNOS
Molecular Weight309.79 g/mol
Exact Mass309.04
IUPAC Name4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol
SMILESOc1ccc(NC2CCSc3ccc(Cl)cc32)cc1F
InChIInChI=1S/C15H13ClFNOS/c16-9-1-4-15-11(7-9)13(5-6-20-15)18-10-2-3-14(19)12(17)8-10/h1-4,7-8,13,18-19H,5-6H2
InChIKeyFZUSXGSUUNHSLJ-UHFFFAOYSA-N
XLogP4.83
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43773146
6-chloro-N-(3-methylsulfanylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43757315
6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43763363
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
N-(4-bromo-2,6-dichlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63425801
N-(2-bromo-5-chlorophenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 81263430
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2,2,2-trifluoroacetamide
CID 62492313
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
N-(4-bromo-2,6-dimethylphenyl)-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 63449196
2-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-6-fluorobenzonitrile
CID 43778320
6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
1-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclopentan-1-ol
CID 65105744

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol?
The IUPAC name of 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol (CID 64794262) is 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol.
What is the SMILES notation for 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol?
The canonical SMILES for 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol is Oc1ccc(NC2CCSc3ccc(Cl)cc32)cc1F.
What is the InChIKey of 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol?
The InChIKey is FZUSXGSUUNHSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNOS/c16-9-1-4-15-11(7-9)13(5-6-20-15)18-10-2-3-14(19)12(17)8-10/h1-4,7-8,13,18-19H,5-6H2.
What are the key properties of 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol?
4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol has a molecular weight of 309.79 g/mol, XLogP of 4.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]-2-fluorophenol is sourced from PubChem (CID 64794262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).