1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol

C12H18FNO2S — CID 113318017

IUPAC1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CS(=O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-2-7-14-8-11(15)9-17(16)12-5-3-10(13)4-6-12/h3-6,11,14-15H,2,7-9H2,1H3
InChIKeyJTJYFYQPSPKPTH-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.29
Rot. Bonds7

About 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol

1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol (PubChem CID 113318017) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
PubChem CID113318017
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CS(=O)c1ccc(F)cc1
InChIInChI=1S/C12H18FNO2S/c1-2-7-14-8-11(15)9-17(16)12-5-3-10(13)4-6-12/h3-6,11,14-15H,2,7-9H2,1H3
InChIKeyJTJYFYQPSPKPTH-UHFFFAOYSA-N
XLogP1.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.29
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

1-(4-fluorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318016
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 115477531
N-[2-(4-fluorophenyl)sulfinylethyl]propan-1-amine
CID 64659465
1-ethoxy-3-(4-fluorophenyl)sulfinylpropan-2-ol
CID 64716279
(2R)-1-chloro-3-[(R)-(4-fluorophenyl)sulfinyl]propan-2-ol
CID 139090415
1-(4-chlorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318003
N-[2-(4-fluorophenyl)sulfinyl-1-phenylethyl]propan-1-amine
CID 64657503
1-tert-butylsulfinyl-3-(propylamino)propan-2-ol
CID 115476964
N-[3-(4-fluorophenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64657509
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(2-methylpropylamino)propan-2-ol
CID 115477533
1-[(S)-ethylsulfinyl]-4-fluorobenzene
CID 92979290
1-[2-(4-fluorophenyl)ethylamino]butan-2-ol
CID 60886872

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol (CID 113318017) is 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol is CCCNCC(O)CS(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol?
The InChIKey is JTJYFYQPSPKPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-2-7-14-8-11(15)9-17(16)12-5-3-10(13)4-6-12/h3-6,11,14-15H,2,7-9H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol?
1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol has a molecular weight of 259.35 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 113318017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).