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

C12H19NO4S2 — CID 63659562

IUPAC1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
SMILESCS(=O)(=O)CCSCC(O)COc1ccccc1N
InChIInChI=1S/C12H19NO4S2/c1-19(15,16)7-6-18-9-10(14)8-17-12-5-3-2-4-11(12)13/h2-5,10,14H,6-9,13H2,1H3
InChIKeyXIMQSJKUMVSLGC-UHFFFAOYSA-N
MW305.42 g/mol
LogP0.79
Rot. Bonds8

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

1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol (PubChem CID 63659562) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
PubChem CID63659562
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
SMILESCS(=O)(=O)CCSCC(O)COc1ccccc1N
InChIInChI=1S/C12H19NO4S2/c1-19(15,16)7-6-18-9-10(14)8-17-12-5-3-2-4-11(12)13/h2-5,10,14H,6-9,13H2,1H3
InChIKeyXIMQSJKUMVSLGC-UHFFFAOYSA-N
XLogP0.79
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-aminophenoxy)propane-2-sulfonic acid
CID 87262430
1-(2-aminophenoxy)-3-(3-methylbutoxy)propan-2-ol
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CID 62269719
1-(2-aminophenoxy)-3-(2-iodophenoxy)propan-2-ol
CID 62268837
1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
CID 112561069
2-hydroxy-1-[2-(2-hydroxy-3-propylsulfanylpropoxy)phenyl]ethanone
CID 21162601
1-(2-aminophenoxy)-3-(N-methylanilino)propan-2-ol
CID 43364477
1-(2-aminophenoxy)-3-[2-(2-methoxyethoxy)ethoxy]propan-2-ol
CID 104560220
1-(2-aminophenoxy)-3-(4-chlorophenoxy)propan-2-ol
CID 62267239
1-(2-aminophenoxy)-3-pentoxypropan-2-ol
CID 62268656
1-(2-aminophenoxy)-3-hexoxypropan-2-ol
CID 62267422
1-(2-aminophenoxy)-3-(2-fluoro-5-methylphenoxy)propan-2-ol
CID 64855185

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol?
The IUPAC name of 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol (CID 63659562) is 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol?
The canonical SMILES for 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol is CS(=O)(=O)CCSCC(O)COc1ccccc1N.
What is the InChIKey of 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol?
The InChIKey is XIMQSJKUMVSLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-19(15,16)7-6-18-9-10(14)8-17-12-5-3-2-4-11(12)13/h2-5,10,14H,6-9,13H2,1H3.
What are the key properties of 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol?
1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol has a molecular weight of 305.42 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenoxy)-3-(2-methylsulfonylethylsulfanyl)propan-2-ol is sourced from PubChem (CID 63659562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).