1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol

C13H20FNO2S — CID 113490452

IUPAC1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol
SMILESCC(CCNCC(O)c1cccc(F)c1)S(C)=O
InChIInChI=1S/C13H20FNO2S/c1-10(18(2)17)6-7-15-9-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3
InChIKeyDNSOGLPWKZFHNO-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.61
Rot. Bonds7

About 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol

1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol (PubChem CID 113490452) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol
PubChem CID113490452
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol
SMILESCC(CCNCC(O)c1cccc(F)c1)S(C)=O
InChIInChI=1S/C13H20FNO2S/c1-10(18(2)17)6-7-15-9-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3
InChIKeyDNSOGLPWKZFHNO-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.61
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

(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
1-(3-fluorophenyl)-2-(5-methylhexylamino)ethanol
CID 115325304
1-(3-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 60904161
N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711826
2-[2-[di(propan-2-yl)amino]ethylamino]-1-(3-fluorophenyl)ethanol
CID 60898398
1-(3-fluorophenyl)-2-(octylamino)ethanol
CID 115567782
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64911419
1-(3-fluorophenyl)-2-(3-phenylpropylamino)ethanol
CID 60906498
1-(3-fluorophenyl)-2-(3-methylbutan-2-ylamino)ethanol
CID 60899473
1-(3-fluorophenyl)-2-(3-methylbut-2-enylamino)ethanol
CID 106547043
1-(3-fluorophenyl)-2-(5-methylhexan-2-ylamino)ethanol
CID 60979915
1-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]-4,4-dimethylpentan-2-ol
CID 107151876

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol?
The IUPAC name of 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol (CID 113490452) is 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol?
The canonical SMILES for 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol is CC(CCNCC(O)c1cccc(F)c1)S(C)=O.
What is the InChIKey of 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol?
The InChIKey is DNSOGLPWKZFHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-10(18(2)17)6-7-15-9-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,13,15-16H,6-7,9H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol?
1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol has a molecular weight of 273.37 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol is sourced from PubChem (CID 113490452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).