S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate

C11H11Cl3O3S — CID 170821757

IUPACS-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl3O3S/c1-5(15)18-4-9(16)11(17)6-2-7(12)10(14)8(13)3-6/h2-3,9,11,16-17H,4H2,1H3
InChIKeyZUCURBUTVKSTHV-UHFFFAOYSA-N
MW329.63 g/mol
LogP3.32
Rot. Bonds4

About S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate (PubChem CID 170821757) has the molecular formula C11H11Cl3O3S and a molecular weight of 329.63 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
PubChem CID170821757
Molecular FormulaC11H11Cl3O3S
Molecular Weight329.63 g/mol
Exact Mass327.95
IUPAC NameS-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C11H11Cl3O3S/c1-5(15)18-4-9(16)11(17)6-2-7(12)10(14)8(13)3-6/h2-3,9,11,16-17H,4H2,1H3
InChIKeyZUCURBUTVKSTHV-UHFFFAOYSA-N
XLogP3.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.63
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[2,3-dihydroxy-3-(2,4,6-trichlorophenyl)propyl] ethanethioate
CID 170823146
S-[3-(5-chloro-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821398
S-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822451
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821532
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(4-chloro-2,6-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821765
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-chloropyridine-3-carboxylic acid
CID 170822358
S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821779
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
S-[3-(5-acetyl-3-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822048

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate (CID 170821757) is S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate?
The InChIKey is ZUCURBUTVKSTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O3S/c1-5(15)18-4-9(16)11(17)6-2-7(12)10(14)8(13)3-6/h2-3,9,11,16-17H,4H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate has a molecular weight of 329.63 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(3,4,5-trichlorophenyl)propyl] ethanethioate is sourced from PubChem (CID 170821757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).