3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol

C12H18FNOS — CID 66115906

IUPAC3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol
SMILESCC(N)C(SCCCO)c1ccccc1F
InChIInChI=1S/C12H18FNOS/c1-9(14)12(16-8-4-7-15)10-5-2-3-6-11(10)13/h2-3,5-6,9,12,15H,4,7-8,14H2,1H3
InChIKeyQWIZNQSYEKGCDK-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.33
Rot. Bonds6

About 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol

3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol (PubChem CID 66115906) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol
PubChem CID66115906
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol
SMILESCC(N)C(SCCCO)c1ccccc1F
InChIInChI=1S/C12H18FNOS/c1-9(14)12(16-8-4-7-15)10-5-2-3-6-11(10)13/h2-3,5-6,9,12,15H,4,7-8,14H2,1H3
InChIKeyQWIZNQSYEKGCDK-UHFFFAOYSA-N
XLogP2.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.33
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

(1S)-1-(2-fluorophenyl)ethanamine;hydrochloride
CID 45072320
1-(2-fluorophenyl)-1-(4-methylphenyl)sulfanylpropan-2-amine
CID 55018702
1-(2-bromophenyl)sulfanyl-1-(2-fluorophenyl)propan-2-amine
CID 55018560
3-[[2-amino-1-(2-fluorophenyl)propyl]-ethylamino]propan-1-ol
CID 113468603
3-(2-amino-1-pyridin-3-ylpropyl)sulfanylpropan-1-ol
CID 66114950
1-(3-chlorophenyl)sulfanyl-1-(2-fluorophenyl)propan-2-amine
CID 55101417
3-[2-[(1R)-1-aminoethyl]-3-fluorophenyl]sulfanylpropan-1-ol
CID 66114322
(1S,3S)-3-amino-1-(2-fluorophenyl)butane-1,4-diol
CID 55263608
3-[2-amino-1-(5-bromothiophen-2-yl)propyl]sulfanylpropan-1-ol
CID 66115909
methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
CID 55018705
1-(2,5-dichlorophenyl)sulfanyl-1-(2-fluorophenyl)propan-2-amine
CID 63538237
1-(2-fluorophenyl)-1-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropan-2-amine
CID 65043474

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol (CID 66115906) is 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol is CC(N)C(SCCCO)c1ccccc1F.
What is the InChIKey of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol?
The InChIKey is QWIZNQSYEKGCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-9(14)12(16-8-4-7-15)10-5-2-3-6-11(10)13/h2-3,5-6,9,12,15H,4,7-8,14H2,1H3.
What are the key properties of 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol?
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol has a molecular weight of 243.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol is sourced from PubChem (CID 66115906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).