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

C12H14F2O4S — CID 170822292

IUPACS-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H14F2O4S/c1-7(15)19-6-10(16)11(17)8-2-4-9(5-3-8)18-12(13)14/h2-5,10-12,16-17H,6H2,1H3
InChIKeyVYLSQTUBVGBLIL-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.96
Rot. Bonds6

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

S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822292) has the molecular formula C12H14F2O4S and a molecular weight of 292.30 g/mol. Its IUPAC name is S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822292
Molecular FormulaC12H14F2O4S
Molecular Weight292.30 g/mol
Exact Mass292.06
IUPAC NameS-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C12H14F2O4S/c1-7(15)19-6-10(16)11(17)8-2-4-9(5-3-8)18-12(13)14/h2-5,10-12,16-17H,6H2,1H3
InChIKeyVYLSQTUBVGBLIL-UHFFFAOYSA-N
XLogP1.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
CID 170823192
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol
CID 171894158
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822522
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795

Frequently Asked Questions

What is the IUPAC name of S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate (CID 170822292) is S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(OC(F)F)cc1.
What is the InChIKey of S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is VYLSQTUBVGBLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4S/c1-7(15)19-6-10(16)11(17)8-2-4-9(5-3-8)18-12(13)14/h2-5,10-12,16-17H,6H2,1H3.
What are the key properties of S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate?
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 292.30 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).