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

C13H16O5S — CID 170822217

IUPACS-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CSC(C)=O)cc1C=O
InChIInChI=1S/C13H16O5S/c1-8(15)19-7-11(16)13(17)9-3-4-12(18-2)10(5-9)6-14/h3-6,11,13,16-17H,7H2,1-2H3
InChIKeyURZMAOUACVGWLA-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.18
Rot. Bonds6

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

S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822217) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822217
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC NameS-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCOc1ccc(C(O)C(O)CSC(C)=O)cc1C=O
InChIInChI=1S/C13H16O5S/c1-8(15)19-7-11(16)13(17)9-3-4-12(18-2)10(5-9)6-14/h3-6,11,13,16-17H,7H2,1-2H3
InChIKeyURZMAOUACVGWLA-UHFFFAOYSA-N
XLogP1.18
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid
CID 171876835
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[2,3-dihydroxy-3-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]propyl] ethanethioate
CID 170823130
S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822281
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822119
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-methoxybenzoic acid
CID 170822538
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170822217) is S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is COc1ccc(C(O)C(O)CSC(C)=O)cc1C=O.
What is the InChIKey of S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is URZMAOUACVGWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5S/c1-8(15)19-7-11(16)13(17)9-3-4-12(18-2)10(5-9)6-14/h3-6,11,13,16-17H,7H2,1-2H3.
What are the key properties of S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 284.33 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-formyl-4-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).