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

C13H21NO2S — CID 63647463

IUPAC1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccccc1SC
InChIInChI=1S/C13H21NO2S/c1-3-8-14-9-11(15)10-16-12-6-4-5-7-13(12)17-2/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeyQRQRERRACRMCFT-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.15
Rot. Bonds8

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

1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol (PubChem CID 63647463) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
PubChem CID63647463
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)COc1ccccc1SC
InChIInChI=1S/C13H21NO2S/c1-3-8-14-9-11(15)10-16-12-6-4-5-7-13(12)17-2/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeyQRQRERRACRMCFT-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'}

Analyze 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol
CID 63647813
1-(2-methoxyphenoxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 63965784
1-(2-methylphenoxy)-3-(octylamino)propan-2-ol
CID 12548704
N-[2-(2-methylsulfanylphenoxy)-2-phenylethyl]propan-1-amine
CID 63647905
1-(2,6-dichlorophenoxy)-3-(propylamino)propan-2-ol
CID 60634254
4-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]butan-2-ol
CID 64910592
(2R)-1-(2-methylsulfanylphenoxy)-3-[(4,5,6-trimethylpyrimidin-2-yl)amino]propan-2-ol
CID 163312320
1-(2-chloro-4-methylphenoxy)-3-(propylamino)propan-2-ol
CID 62671258
1-(2,4-dichlorophenyl)-3-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]propan-2-one
CID 70291265
1-(2,3-diamino-4,5-dimethylphenoxy)-3-(propylamino)propan-2-ol
CID 20513310
1-(3-methylbutylamino)-3-(2-methylphenoxy)propan-2-ol
CID 60633605
N-(2-methylsulfanylphenoxy)propan-1-amine
CID 19102994

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol (CID 63647463) is 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol is CCCNCC(O)COc1ccccc1SC.
What is the InChIKey of 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol?
The InChIKey is QRQRERRACRMCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-3-8-14-9-11(15)10-16-12-6-4-5-7-13(12)17-2/h4-7,11,14-15H,3,8-10H2,1-2H3.
What are the key properties of 1-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol?
1-(2-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-(2-methylsulfanylphenoxy)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 63647463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).