S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate

C12H15FO3S — CID 170821477

IUPACS-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H15FO3S/c1-7-3-4-9(5-10(7)13)12(16)11(15)6-17-8(2)14/h3-5,11-12,15-16H,6H2,1-2H3
InChIKeyVHNYNEYKQWBHBH-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.81
Rot. Bonds4

About S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821477) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821477
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC NameS-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C)c(F)c1
InChIInChI=1S/C12H15FO3S/c1-7-3-4-9(5-10(7)13)12(16)11(15)6-17-8(2)14/h3-5,11-12,15-16H,6H2,1-2H3
InChIKeyVHNYNEYKQWBHBH-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[3-(3-fluoro-4-methylphenyl)-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-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
1-(3-fluoro-4-methylphenyl)butane-1,2-diol
CID 107128649
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-(2-chloro-5-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821779
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
S-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822281

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821477) is S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(C)c(F)c1.
What is the InChIKey of S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is VHNYNEYKQWBHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-7-3-4-9(5-10(7)13)12(16)11(15)6-17-8(2)14/h3-5,11-12,15-16H,6H2,1-2H3.
What are the key properties of S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 258.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).