3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol

C16H23NO2S — CID 115987091

IUPAC3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol
SMILESCSCC(C)N(C)CCOc1ccc(C#CCO)cc1
InChIInChI=1S/C16H23NO2S/c1-14(13-20-3)17(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18/h6-9,14,18H,10-13H2,1-3H3
InChIKeyPIFUBQDCTOOPAY-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.09
Rot. Bonds7

About 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol

3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol (PubChem CID 115987091) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol
PubChem CID115987091
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol
SMILESCSCC(C)N(C)CCOc1ccc(C#CCO)cc1
InChIInChI=1S/C16H23NO2S/c1-14(13-20-3)17(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18/h6-9,14,18H,10-13H2,1-3H3
InChIKeyPIFUBQDCTOOPAY-UHFFFAOYSA-N
XLogP2.09
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 54970283
2-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl-methylamino]propan-1-ol
CID 104553956
2-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]ethanethioamide
CID 115985922
N'-hydroxy-4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]benzenecarboximidamide
CID 115985964
4-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzonitrile
CID 113339720
[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
CID 112663866
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
4-[4-[2-[2-hydroxypropyl(methyl)amino]ethoxy]phenyl]but-3-yn-1-ol
CID 62337947
3-[4-(ethoxymethoxy)phenyl]prop-2-yn-1-ol
CID 65369709
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 116529162
2-[4-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]ethoxy]phenyl]acetonitrile
CID 115638344
3-[4-(2-pentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 107754504

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol (CID 115987091) is 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol is CSCC(C)N(C)CCOc1ccc(C#CCO)cc1.
What is the InChIKey of 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is PIFUBQDCTOOPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-14(13-20-3)17(2)10-12-19-16-8-6-15(7-9-16)5-4-11-18/h6-9,14,18H,10-13H2,1-3H3.
What are the key properties of 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol?
3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 293.43 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 115987091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).