3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol

C11H16FNOS — CID 20572808

IUPAC3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol
SMILESCN(C)CCC(O)Sc1ccc(F)cc1
InChIInChI=1S/C11H16FNOS/c1-13(2)8-7-11(14)15-10-5-3-9(12)4-6-10/h3-6,11,14H,7-8H2,1-2H3
InChIKeyWZERVHCEVNANHL-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.19
Rot. Bonds5

About 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol

3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol (PubChem CID 20572808) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol
PubChem CID20572808
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol
SMILESCN(C)CCC(O)Sc1ccc(F)cc1
InChIInChI=1S/C11H16FNOS/c1-13(2)8-7-11(14)15-10-5-3-9(12)4-6-10/h3-6,11,14H,7-8H2,1-2H3
InChIKeyWZERVHCEVNANHL-UHFFFAOYSA-N
XLogP2.19
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol (CID 20572808) is 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol is CN(C)CCC(O)Sc1ccc(F)cc1.
What is the InChIKey of 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol?
The InChIKey is WZERVHCEVNANHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-13(2)8-7-11(14)15-10-5-3-9(12)4-6-10/h3-6,11,14H,7-8H2,1-2H3.
What are the key properties of 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol?
3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol has a molecular weight of 229.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-fluorophenyl)sulfanylpropan-1-ol is sourced from PubChem (CID 20572808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).