3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol

C12H19NO3S — CID 79681829

IUPAC3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
SMILESNc1cccc(OCCCSCC(O)CO)c1
InChIInChI=1S/C12H19NO3S/c13-10-3-1-4-12(7-10)16-5-2-6-17-9-11(15)8-14/h1,3-4,7,11,14-15H,2,5-6,8-9,13H2
InChIKeySPMNQHRULILFNU-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.12
Rot. Bonds8

About 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol

3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol (PubChem CID 79681829) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
PubChem CID79681829
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol
SMILESNc1cccc(OCCCSCC(O)CO)c1
InChIInChI=1S/C12H19NO3S/c13-10-3-1-4-12(7-10)16-5-2-6-17-9-11(15)8-14/h1,3-4,7,11,14-15H,2,5-6,8-9,13H2
InChIKeySPMNQHRULILFNU-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'}

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Related Compounds

1-(3-aminophenoxy)-3-(3-hydroxypropylsulfanyl)propan-2-ol
CID 66113610
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
3-[2-(2-methylpropylsulfanyl)ethoxy]aniline
CID 43366405
3-[3-[3-[3-(2,3-dihydroxypropylsulfanyl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 168796555
3-(3-tert-butylsulfanylpropoxy)aniline
CID 43174528
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
2-(3-aminophenoxy)-N-(1,3-dihydroxypropan-2-yl)ethanesulfonamide
CID 65310670
3-[(3-aminophenyl)methylsulfanyl]propane-1,2-diol
CID 79682804
CID 6410764
CID 6410764
3-[3-(3-methylphenyl)sulfanylpropoxy]aniline
CID 61243243
3-[3-(2,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366429
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol (CID 79681829) is 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol is Nc1cccc(OCCCSCC(O)CO)c1.
What is the InChIKey of 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol?
The InChIKey is SPMNQHRULILFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c13-10-3-1-4-12(7-10)16-5-2-6-17-9-11(15)8-14/h1,3-4,7,11,14-15H,2,5-6,8-9,13H2.
What are the key properties of 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol?
3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol 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 3-[3-(3-aminophenoxy)propylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 79681829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).