S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate

C14H20O3S2 — CID 171875713

IUPACS-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCCSc1cccc(C(O)C(O)CCSC(C)=O)c1
InChIInChI=1S/C14H20O3S2/c1-3-18-12-6-4-5-11(9-12)14(17)13(16)7-8-19-10(2)15/h4-6,9,13-14,16-17H,3,7-8H2,1-2H3
InChIKeyCFYZFXWPSPYNFS-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.86
Rot. Bonds7

About S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate

S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate (PubChem CID 171875713) has the molecular formula C14H20O3S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
PubChem CID171875713
Molecular FormulaC14H20O3S2
Molecular Weight300.45 g/mol
Exact Mass300.09
IUPAC NameS-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate
SMILESCCSc1cccc(C(O)C(O)CCSC(C)=O)c1
InChIInChI=1S/C14H20O3S2/c1-3-18-12-6-4-5-11(9-12)14(17)13(16)7-8-19-10(2)15/h4-6,9,13-14,16-17H,3,7-8H2,1-2H3
InChIKeyCFYZFXWPSPYNFS-UHFFFAOYSA-N
XLogP2.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] 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-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[3,4-dihydroxy-4-[3-(methylamino)phenyl]butyl] ethanethioate
CID 171875623
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
S-(3,4-dihydroxy-4-pyridin-3-ylbutyl) ethanethioate
CID 171875294
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[4-(9,10-dioxophenanthren-3-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171876930
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(3-acetyl-4-aminophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876369
S-[4-(3-fluoro-4-hydrazinylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875848
S-[4-(6-chloro-2-pyridinyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875352
S-[3,4-dihydroxy-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butyl] ethanethioate
CID 171876094

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The IUPAC name of S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate (CID 171875713) is S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate.
What is the SMILES notation for S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The canonical SMILES for S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate is CCSc1cccc(C(O)C(O)CCSC(C)=O)c1.
What is the InChIKey of S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate?
The InChIKey is CFYZFXWPSPYNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S2/c1-3-18-12-6-4-5-11(9-12)14(17)13(16)7-8-19-10(2)15/h4-6,9,13-14,16-17H,3,7-8H2,1-2H3.
What are the key properties of S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate?
S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate has a molecular weight of 300.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-ethylsulfanylphenyl)-3,4-dihydroxybutyl] ethanethioate is sourced from PubChem (CID 171875713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).