5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol

C14H20FNOS — CID 80601318

IUPAC5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol
SMILESCC(NCC1CCCCS1)c1ccc(F)cc1O
InChIInChI=1S/C14H20FNOS/c1-10(13-6-5-11(15)8-14(13)17)16-9-12-4-2-3-7-18-12/h5-6,8,10,12,16-17H,2-4,7,9H2,1H3
InChIKeyQUMPBTJRGPITEU-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.47
Rot. Bonds4

About 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol

5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol (PubChem CID 80601318) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol
PubChem CID80601318
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol
SMILESCC(NCC1CCCCS1)c1ccc(F)cc1O
InChIInChI=1S/C14H20FNOS/c1-10(13-6-5-11(15)8-14(13)17)16-9-12-4-2-3-7-18-12/h5-6,8,10,12,16-17H,2-4,7,9H2,1H3
InChIKeyQUMPBTJRGPITEU-UHFFFAOYSA-N
XLogP3.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.47
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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Related Compounds

2-[1-(thian-2-ylmethylamino)ethyl]phenol
CID 80596152
2-[1-(cyclohexylmethylamino)ethyl]-5-fluorophenol
CID 63065844
5-fluoro-2-[1-(oxan-2-ylmethylamino)ethyl]phenol
CID 55146692
5-fluoro-2-[1-[(2-methylcyclopentyl)methylamino]ethyl]phenol
CID 107417292
5-fluoro-2-[1-(oxolan-2-ylmethylamino)ethyl]phenol
CID 63066355
5-fluoro-2-[1-[(3-hydroxycyclobutyl)methylamino]ethyl]phenol
CID 66006234
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600271
2-[1-[2-[cyclopentyl(methyl)amino]ethylamino]ethyl]-5-fluorophenol
CID 63318425
N-(thian-2-ylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 80601126
1-[[1-(4-fluoro-2-hydroxyphenyl)ethylamino]methyl]cycloheptan-1-ol
CID 65123420
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol?
The IUPAC name of 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol (CID 80601318) is 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol.
What is the SMILES notation for 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol?
The canonical SMILES for 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol is CC(NCC1CCCCS1)c1ccc(F)cc1O.
What is the InChIKey of 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol?
The InChIKey is QUMPBTJRGPITEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-10(13-6-5-11(15)8-14(13)17)16-9-12-4-2-3-7-18-12/h5-6,8,10,12,16-17H,2-4,7,9H2,1H3.
What are the key properties of 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol?
5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol has a molecular weight of 269.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-(thian-2-ylmethylamino)ethyl]phenol is sourced from PubChem (CID 80601318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).