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

C17H19NO4S — CID 170822954

IUPACS-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C17H19NO4S/c1-11(19)23-10-16(20)17(21)12-2-6-14(7-3-12)22-15-8-4-13(18)5-9-15/h2-9,16-17,20-21H,10,18H2,1H3
InChIKeyYSYCMKZKLBQOQB-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.74
Rot. Bonds6

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

S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822954) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822954
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameS-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C17H19NO4S/c1-11(19)23-10-16(20)17(21)12-2-6-14(7-3-12)22-15-8-4-13(18)5-9-15/h2-9,16-17,20-21H,10,18H2,1H3
InChIKeyYSYCMKZKLBQOQB-UHFFFAOYSA-N
XLogP2.74
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate with MolForge

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Related Compounds

S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
CID 170823192
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
S-[3-[4-amino-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822583
4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
CID 171882277
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(2-amino-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822050

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate (CID 170822954) is S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is YSYCMKZKLBQOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11(19)23-10-16(20)17(21)12-2-6-14(7-3-12)22-15-8-4-13(18)5-9-15/h2-9,16-17,20-21H,10,18H2,1H3.
What are the key properties of S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate?
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 333.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).