[2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate

C12H18O6S2 — CID 3026264

IUPAC[2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(CSC(C)=O)SC(C)=O
InChIInChI=1S/C12H18O6S2/c1-7(13)17-5-11(18-8(2)14)12(20-10(4)16)6-19-9(3)15/h11-12H,5-6H2,1-4H3
InChIKeyJBOLZVHPBTUKNT-UHFFFAOYSA-N
MW322.40 g/mol
LogP1.41
Rot. Bonds7

About [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate

[2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate (PubChem CID 3026264) has the molecular formula C12H18O6S2 and a molecular weight of 322.40 g/mol. Its IUPAC name is [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate
PubChem CID3026264
Molecular FormulaC12H18O6S2
Molecular Weight322.40 g/mol
Exact Mass322.05
IUPAC Name[2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(CSC(C)=O)SC(C)=O
InChIInChI=1S/C12H18O6S2/c1-7(13)17-5-11(18-8(2)14)12(20-10(4)16)6-19-9(3)15/h11-12H,5-6H2,1-4H3
InChIKeyJBOLZVHPBTUKNT-UHFFFAOYSA-N
XLogP1.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate 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 [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate?
The IUPAC name of [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate (CID 3026264) is [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate.
What is the SMILES notation for [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate?
The canonical SMILES for [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate is CC(=O)OCC(OC(C)=O)C(CSC(C)=O)SC(C)=O.
What is the InChIKey of [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate?
The InChIKey is JBOLZVHPBTUKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6S2/c1-7(13)17-5-11(18-8(2)14)12(20-10(4)16)6-19-9(3)15/h11-12H,5-6H2,1-4H3.
What are the key properties of [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate?
[2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate has a molecular weight of 322.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3,4-bis(acetylsulfanyl)butyl] acetate is sourced from PubChem (CID 3026264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).