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

C12H16O3S2 — CID 170821473

IUPACS-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
SMILESCSc1cccc(C(O)C(O)CSC(C)=O)c1
InChIInChI=1S/C12H16O3S2/c1-8(13)17-7-11(14)12(15)9-4-3-5-10(6-9)16-2/h3-6,11-12,14-15H,7H2,1-2H3
InChIKeyGXHAYGDKVWBDCV-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.08
Rot. Bonds5

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

S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate (PubChem CID 170821473) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
PubChem CID170821473
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC NameS-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
SMILESCSc1cccc(C(O)C(O)CSC(C)=O)c1
InChIInChI=1S/C12H16O3S2/c1-8(13)17-7-11(14)12(15)9-4-3-5-10(6-9)16-2/h3-6,11-12,14-15H,7H2,1-2H3
InChIKeyGXHAYGDKVWBDCV-UHFFFAOYSA-N
XLogP2.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] 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-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821493
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
S-[2,3-dihydroxy-3-[3-(trifluoromethoxy)phenyl]propyl] ethanethioate
CID 170822522
4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
CID 171893339
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875713
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821454
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

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate (CID 170821473) is S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate is CSc1cccc(C(O)C(O)CSC(C)=O)c1.
What is the InChIKey of S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate?
The InChIKey is GXHAYGDKVWBDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c1-8(13)17-7-11(14)12(15)9-4-3-5-10(6-9)16-2/h3-6,11-12,14-15H,7H2,1-2H3.
What are the key properties of S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate has a molecular weight of 272.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate is sourced from PubChem (CID 170821473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).