1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol

C13H20FNO2S — CID 142978456

IUPAC1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol
SMILESCC(C)(NCCCSO)C(O)c1cccc(F)c1
InChIInChI=1S/C13H20FNO2S/c1-13(2,15-7-4-8-18-17)12(16)10-5-3-6-11(14)9-10/h3,5-6,9,12,15-17H,4,7-8H2,1-2H3
InChIKeyASQSCQAATKMTHA-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.82
Rot. Bonds7

About 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol

1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol (PubChem CID 142978456) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol
PubChem CID142978456
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol
SMILESCC(C)(NCCCSO)C(O)c1cccc(F)c1
InChIInChI=1S/C13H20FNO2S/c1-13(2,15-7-4-8-18-17)12(16)10-5-3-6-11(14)9-10/h3,5-6,9,12,15-17H,4,7-8H2,1-2H3
InChIKeyASQSCQAATKMTHA-UHFFFAOYSA-N
XLogP2.82
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
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1-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]-4,4-dimethylpentan-2-ol
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2-(3-chlorophenyl)-1-(3-fluorophenyl)-2-methylpropan-1-ol
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1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanol
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5,5,5-trifluoro-1-(3-fluorophenyl)pentan-1-ol
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CID 96787699

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol?
The IUPAC name of 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol (CID 142978456) is 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol?
The canonical SMILES for 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol is CC(C)(NCCCSO)C(O)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol?
The InChIKey is ASQSCQAATKMTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-13(2,15-7-4-8-18-17)12(16)10-5-3-6-11(14)9-10/h3,5-6,9,12,15-17H,4,7-8H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol?
1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol has a molecular weight of 273.37 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(3-hydroxysulfanylpropylamino)-2-methylpropan-1-ol is sourced from PubChem (CID 142978456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).