2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol

C15H16FNOS — CID 112606611

IUPAC2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol
SMILESOc1c(F)cccc1CNCCSc1ccccc1
InChIInChI=1S/C15H16FNOS/c16-14-8-4-5-12(15(14)18)11-17-9-10-19-13-6-2-1-3-7-13/h1-8,17-18H,9-11H2
InChIKeyLCDFCCCDYDFAOK-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.41
Rot. Bonds6

About 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol

2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol (PubChem CID 112606611) has the molecular formula C15H16FNOS and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol
PubChem CID112606611
Molecular FormulaC15H16FNOS
Molecular Weight277.36 g/mol
Exact Mass277.09
IUPAC Name2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol
SMILESOc1c(F)cccc1CNCCSc1ccccc1
InChIInChI=1S/C15H16FNOS/c16-14-8-4-5-12(15(14)18)11-17-9-10-19-13-6-2-1-3-7-13/h1-8,17-18H,9-11H2
InChIKeyLCDFCCCDYDFAOK-UHFFFAOYSA-N
XLogP3.41
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 61392182
2-fluoro-6-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]phenol
CID 103948161
4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
CID 54880997
2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
CID 115461678
2-[(2-ethoxyethylamino)methyl]-6-fluorophenol
CID 112606435
2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl carbamate
CID 112607237
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]-2-methylpropanamide
CID 112606293
N-[2-[(3-fluoro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 112606322
2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
CID 103603306
2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
CID 15574744
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
2-fluoro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
CID 112606678

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol?
The IUPAC name of 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol (CID 112606611) is 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol?
The canonical SMILES for 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol is Oc1c(F)cccc1CNCCSc1ccccc1.
What is the InChIKey of 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol?
The InChIKey is LCDFCCCDYDFAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNOS/c16-14-8-4-5-12(15(14)18)11-17-9-10-19-13-6-2-1-3-7-13/h1-8,17-18H,9-11H2.
What are the key properties of 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol?
2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol has a molecular weight of 277.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol is sourced from PubChem (CID 112606611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).