1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol

C12H19NO3S — CID 66113610

IUPAC1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol
SMILESNc1cccc(OCC(O)CSCCCO)c1
InChIInChI=1S/C12H19NO3S/c13-10-3-1-4-12(7-10)16-8-11(15)9-17-6-2-5-14/h1,3-4,7,11,14-15H,2,5-6,8-9,13H2
InChIKeyWHBQFQFWSSTFDZ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.12
Rot. Bonds8

About 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol

1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol (PubChem CID 66113610) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol
PubChem CID66113610
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol
SMILESNc1cccc(OCC(O)CSCCCO)c1
InChIInChI=1S/C12H19NO3S/c13-10-3-1-4-12(7-10)16-8-11(15)9-17-6-2-5-14/h1,3-4,7,11,14-15H,2,5-6,8-9,13H2
InChIKeyWHBQFQFWSSTFDZ-UHFFFAOYSA-N
XLogP1.12
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)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

3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
CID 79681829
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555
1-(3-aminophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 62268494
1-[3-[2-hydroxy-3-(2-methoxyethylsulfanyl)propoxy]phenoxy]-3-(2-methoxyethylsulfanyl)propan-2-ol
CID 23389602
1-(3-aminophenoxy)-3-(3-methoxyphenoxy)propan-2-ol
CID 62269535
1-ethylsulfanyl-3-[3-(3-ethylsulfanyl-2-hydroxypropoxy)phenoxy]propan-2-ol
CID 23389743
1-(3-aminophenoxy)-3-ethoxypropan-2-ol
CID 10680007
1-(3-aminophenoxy)-3-(2-methylfuran-3-yl)sulfanylpropan-2-ol
CID 107779961
1-(3-aminophenoxy)-3-(oxan-4-ylsulfanyl)propan-2-ol
CID 55141495
1-(3-aminophenoxy)-3-pentoxypropan-2-ol
CID 55055260
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol?
The IUPAC name of 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol (CID 66113610) is 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol is Nc1cccc(OCC(O)CSCCCO)c1.
What is the InChIKey of 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol?
The InChIKey is WHBQFQFWSSTFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c13-10-3-1-4-12(7-10)16-8-11(15)9-17-6-2-5-14/h1,3-4,7,11,14-15H,2,5-6,8-9,13H2.
What are the key properties of 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol?
1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol has a molecular weight of 257.35 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol is sourced from PubChem (CID 66113610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).