1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol

C13H21NO2S — CID 63647813

IUPAC1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccc(SC)cc1
InChIInChI=1S/C13H21NO2S/c1-3-8-14-9-11(15)10-16-12-4-6-13(17-2)7-5-12/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeyMUBMYWLYGVDRTB-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.15
Rot. Bonds8

About 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol

1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol (PubChem CID 63647813) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
PubChem CID63647813
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccc(SC)cc1
InChIInChI=1S/C13H21NO2S/c1-3-8-14-9-11(15)10-16-12-4-6-13(17-2)7-5-12/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeyMUBMYWLYGVDRTB-UHFFFAOYSA-N
XLogP2.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(methylamino)-3-(4-methylsulfanylphenoxy)propan-2-ol
CID 63647814
1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647463
1-(2-aminoethylamino)-3-[4-(2-propoxyethoxy)phenoxy]propan-2-ol
CID 23349125
1-(2,3-dihydro-1H-inden-5-yloxy)-3-(propylamino)propan-2-ol
CID 43166218
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
CID 67846665
1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 115581071
1-(ethylamino)-3-(4-propylphenoxy)propan-2-ol
CID 62548727
1-(4-methoxyphenoxy)-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63227399
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
4-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64911209
(2S)-1-(4-ethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39356436
1-[3-(methoxymethyl)phenoxy]-3-(propylamino)propan-2-ol
CID 63986764

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol (CID 63647813) is 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COc1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is MUBMYWLYGVDRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-8-14-9-11(15)10-16-12-4-6-13(17-2)7-5-12/h4-7,11,14-15H,3,8-10H2,1-2H3.
What are the key properties of 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol?
1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol has a molecular weight of 255.38 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 63647813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).