4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol

C16H16FNOS — CID 43230749

IUPAC4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
SMILESOc1ccc(CNC2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C16H16FNOS/c17-12-3-6-16-14(9-12)15(7-8-20-16)18-10-11-1-4-13(19)5-2-11/h1-6,9,15,18-19H,7-8,10H2
InChIKeyKMKFXVYRMDWTEI-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.86
Rot. Bonds3

About 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol

4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol (PubChem CID 43230749) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
PubChem CID43230749
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
SMILESOc1ccc(CNC2CCSc3ccc(F)cc32)cc1
InChIInChI=1S/C16H16FNOS/c17-12-3-6-16-14(9-12)15(7-8-20-16)18-10-11-1-4-13(19)5-2-11/h1-6,9,15,18-19H,7-8,10H2
InChIKeyKMKFXVYRMDWTEI-UHFFFAOYSA-N
XLogP3.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol?
The IUPAC name of 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol (CID 43230749) is 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol is Oc1ccc(CNC2CCSc3ccc(F)cc32)cc1.
What is the InChIKey of 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol?
The InChIKey is KMKFXVYRMDWTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c17-12-3-6-16-14(9-12)15(7-8-20-16)18-10-11-1-4-13(19)5-2-11/h1-6,9,15,18-19H,7-8,10H2.
What are the key properties of 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol?
4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol has a molecular weight of 289.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol is sourced from PubChem (CID 43230749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).