S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate

C26H42O4S2 — CID 71476005

IUPACS-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate
SMILESCC(=O)SCCCCc1cc(CCCCO)c(CCCCO)cc1CCCCSC(C)=O
InChIInChI=1S/C26H42O4S2/c1-21(29)31-17-9-5-13-25-19-23(11-3-7-15-27)24(12-4-8-16-28)20-26(25)14-6-10-18-32-22(2)30/h19-20,27-28H,3-18H2,1-2H3
InChIKeyOEJCWXZVTLCLNA-UHFFFAOYSA-N
MW482.75 g/mol
LogP5.52
Rot. Bonds18

About S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate

S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate (PubChem CID 71476005) has the molecular formula C26H42O4S2 and a molecular weight of 482.75 g/mol. Its IUPAC name is S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate
PubChem CID71476005
Molecular FormulaC26H42O4S2
Molecular Weight482.75 g/mol
Exact Mass482.25
IUPAC NameS-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate
SMILESCC(=O)SCCCCc1cc(CCCCO)c(CCCCO)cc1CCCCSC(C)=O
InChIInChI=1S/C26H42O4S2/c1-21(29)31-17-9-5-13-25-19-23(11-3-7-15-27)24(12-4-8-16-28)20-26(25)14-6-10-18-32-22(2)30/h19-20,27-28H,3-18H2,1-2H3
InChIKeyOEJCWXZVTLCLNA-UHFFFAOYSA-N
XLogP5.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate?
The IUPAC name of S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate (CID 71476005) is S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate.
What is the SMILES notation for S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate?
The canonical SMILES for S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate is CC(=O)SCCCCc1cc(CCCCO)c(CCCCO)cc1CCCCSC(C)=O.
What is the InChIKey of S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate?
The InChIKey is OEJCWXZVTLCLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4S2/c1-21(29)31-17-9-5-13-25-19-23(11-3-7-15-27)24(12-4-8-16-28)20-26(25)14-6-10-18-32-22(2)30/h19-20,27-28H,3-18H2,1-2H3.
What are the key properties of S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate?
S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate has a molecular weight of 482.75 g/mol, XLogP of 5.52, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-(4-acetylsulfanylbutyl)-4,5-bis(4-hydroxybutyl)phenyl]butyl] ethanethioate is sourced from PubChem (CID 71476005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).