3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol

C11H16FNOS — CID 66114322

IUPAC3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol
SMILESC[C@@H](N)c1c(F)cccc1SCCCO
InChIInChI=1S/C11H16FNOS/c1-8(13)11-9(12)4-2-5-10(11)15-7-3-6-14/h2,4-5,8,14H,3,6-7,13H2,1H3/t8-/m1/s1
InChIKeyQLBMHXIRMADZNS-MRVPVSSYSA-N
MW229.32 g/mol
LogP2.32
Rot. Bonds5

About 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol

3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol (PubChem CID 66114322) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol
PubChem CID66114322
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol
SMILESC[C@@H](N)c1c(F)cccc1SCCCO
InChIInChI=1S/C11H16FNOS/c1-8(13)11-9(12)4-2-5-10(11)15-7-3-6-14/h2,4-5,8,14H,3,6-7,13H2,1H3/t8-/m1/s1
InChIKeyQLBMHXIRMADZNS-MRVPVSSYSA-N
XLogP2.32
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 107750658
1-(2-fluoro-6-propylsulfanylphenyl)ethanamine
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(1R)-1-[2-fluoro-6-[(2-methylphenyl)methylsulfanyl]phenyl]ethanamine
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3-[3-fluoro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
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(1R)-1-[2-[(2-chlorophenyl)methylsulfanyl]-6-fluorophenyl]ethanamine
CID 103288688
(1R)-1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855818
3-(3-fluoro-2-nitrophenyl)sulfanylpropan-1-ol
CID 66113168
(4S)-4-amino-4-(2,6-difluorophenyl)butan-1-ol
CID 102516083
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol
CID 66115906
3-[2-(1-aminopropyl)phenyl]sulfanylpropan-1-ol
CID 112678713
(1R)-1-[2-(4-bromophenyl)sulfanyl-6-fluorophenyl]ethanamine
CID 55184086

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol (CID 66114322) is 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol is C[C@@H](N)c1c(F)cccc1SCCCO.
What is the InChIKey of 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol?
The InChIKey is QLBMHXIRMADZNS-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-8(13)11-9(12)4-2-5-10(11)15-7-3-6-14/h2,4-5,8,14H,3,6-7,13H2,1H3/t8-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol?
3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol has a molecular weight of 229.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66114322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).