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

C11H11F3O3S — CID 170821756

IUPACS-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3O3S/c1-5(15)18-4-8(16)11(17)6-2-3-7(12)10(14)9(6)13/h2-3,8,11,16-17H,4H2,1H3
InChIKeyHZDCYKNCOGTZMW-UHFFFAOYSA-N
MW280.27 g/mol
LogP1.78
Rot. Bonds4

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

S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate (PubChem CID 170821756) has the molecular formula C11H11F3O3S and a molecular weight of 280.27 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
PubChem CID170821756
Molecular FormulaC11H11F3O3S
Molecular Weight280.27 g/mol
Exact Mass280.04
IUPAC NameS-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11F3O3S/c1-5(15)18-4-8(16)11(17)6-2-3-7(12)10(14)9(6)13/h2-3,8,11,16-17H,4H2,1H3
InChIKeyHZDCYKNCOGTZMW-UHFFFAOYSA-N
XLogP1.78
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 51.78
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-[3-(6-amino-2,3-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822007
S-[3-(2-fluoro-3-formylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821846
S-[3-(2-amino-4-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821639
S-[3-(3-amino-2,6-difluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822000
S-[3-(2-bromo-3-fluorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823230
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-3-fluorophenyl]acetic acid
CID 170822474
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
S-[3-(3-fluoro-6-methyl-2-pyridinyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821645
S-[3-[4-(cyanomethyl)-2-fluorophenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822347
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170822511
S-[3-(2-bromo-5-chlorophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823012
S-[3-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821779

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate (CID 170821756) is S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(F)c(F)c1F.
What is the InChIKey of S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate?
The InChIKey is HZDCYKNCOGTZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3S/c1-5(15)18-4-8(16)11(17)6-2-3-7(12)10(14)9(6)13/h2-3,8,11,16-17H,4H2,1H3.
What are the key properties of S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(2,3,4-trifluorophenyl)propyl] ethanethioate has a molecular weight of 280.27 g/mol, XLogP of 1.78, 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-(2,3,4-trifluorophenyl)propyl] ethanethioate is sourced from PubChem (CID 170821756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).