1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol

C13H16FNOS — CID 106428715

IUPAC1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
SMILESC#CCSCCNCC(O)c1ccccc1F
InChIInChI=1S/C13H16FNOS/c1-2-8-17-9-7-15-10-13(16)11-5-3-4-6-12(11)14/h1,3-6,13,15-16H,7-10H2
InChIKeyISMFNOYSYDQAOB-UHFFFAOYSA-N
MW253.34 g/mol
LogP1.82
Rot. Bonds7

About 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol

1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol (PubChem CID 106428715) has the molecular formula C13H16FNOS and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
PubChem CID106428715
Molecular FormulaC13H16FNOS
Molecular Weight253.34 g/mol
Exact Mass253.09
IUPAC Name1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
SMILESC#CCSCCNCC(O)c1ccccc1F
InChIInChI=1S/C13H16FNOS/c1-2-8-17-9-7-15-10-13(16)11-5-3-4-6-12(11)14/h1,3-6,13,15-16H,7-10H2
InChIKeyISMFNOYSYDQAOB-UHFFFAOYSA-N
XLogP1.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428889
1-(2-fluorophenyl)-2-[2-(trifluoromethylsulfanyl)ethylamino]ethanol
CID 114187759
2-[2-(2,2-difluoroethoxy)ethylamino]-1-(2-fluorophenyl)ethanol
CID 114127447
5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]pentan-2-ol
CID 106131230
2-[2-[ethyl(methyl)amino]ethylamino]-1-(2-fluorophenyl)ethanol
CID 62640651
1-(2-fluorophenyl)-2-[(3-methyl-2-propan-2-ylbutyl)amino]ethanol
CID 102905547
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428478
2-[(5-bromothiophen-2-yl)methylamino]-1-(2-fluorophenyl)ethanol
CID 60743964
1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905464
3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid
CID 106429922
N-butan-2-yl-3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]propanamide
CID 61022469
2-phenyl-N-(2-prop-2-ynylsulfanylethyl)prop-2-en-1-amine
CID 106428581

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The IUPAC name of 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol (CID 106428715) is 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The canonical SMILES for 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol is C#CCSCCNCC(O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
The InChIKey is ISMFNOYSYDQAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNOS/c1-2-8-17-9-7-15-10-13(16)11-5-3-4-6-12(11)14/h1,3-6,13,15-16H,7-10H2.
What are the key properties of 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol?
1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol has a molecular weight of 253.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol is sourced from PubChem (CID 106428715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).