S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate

C11H15NO3S — CID 170821430

IUPACS-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO3S/c1-7(13)16-6-10(14)11(15)8-2-4-9(12)5-3-8/h2-5,10-11,14-15H,6,12H2,1H3
InChIKeyWEJZLBGSWRLFDV-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.94
Rot. Bonds4

About S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821430) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821430
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC NameS-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(N)cc1
InChIInChI=1S/C11H15NO3S/c1-7(13)16-6-10(14)11(15)8-2-4-9(12)5-3-8/h2-5,10-11,14-15H,6,12H2,1H3
InChIKeyWEJZLBGSWRLFDV-UHFFFAOYSA-N
XLogP0.94
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
CID 170823192
S-[3-[3-amino-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822587
S-[3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822583
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821430) is S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(N)cc1.
What is the InChIKey of S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is WEJZLBGSWRLFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(13)16-6-10(14)11(15)8-2-4-9(12)5-3-8/h2-5,10-11,14-15H,6,12H2,1H3.
What are the key properties of S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 241.31 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).