[2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate

C15H22O8S2 — CID 542489

IUPAC[2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCCS1
InChIInChI=1S/C15H22O8S2/c1-8(16)20-7-12(21-9(2)17)13(22-10(3)18)14(23-11(4)19)15-24-5-6-25-15/h12-15H,5-7H2,1-4H3
InChIKeyMFGFKWSHVFPFLW-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.15
Rot. Bonds8

About [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate

[2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate (PubChem CID 542489) has the molecular formula C15H22O8S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate.

Molecular Properties

Compound Name[2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate
PubChem CID542489
Molecular FormulaC15H22O8S2
Molecular Weight394.47 g/mol
Exact Mass394.08
IUPAC Name[2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCCS1
InChIInChI=1S/C15H22O8S2/c1-8(16)20-7-12(21-9(2)17)13(22-10(3)18)14(23-11(4)19)15-24-5-6-25-15/h12-15H,5-7H2,1-4H3
InChIKeyMFGFKWSHVFPFLW-UHFFFAOYSA-N
XLogP1.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)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

Related Compounds

[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 2825760
[(2S,3S,4R)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 11430187
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methoxythian-3-yl] acetate
CID 386261
2-(Acetyloxy)-1-[1,2-di(acetyloxy)ethyl]-3,3-di(ethylthio)propyl acetate
CID 219902
Rhamnose, diethyl mercaptal, tetraacetate, L-
CID 307279
(4,5-Diacetoxy-6-methoxy-tetrahydrothiopyran-3-yl) acetate
CID 496081
[(2S,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 20584065
1,2,3,4-tetra-O-acetyl-5-thio-D-xylopyranose
CID 10991244
[(3S,4R,5R,6R)-4,5,6-triacetyloxythian-3-yl] acetate
CID 53950797
[(2R,3R,4S,5S)-2,3,4,5-tetraacetyloxy-5-(1,3-dithiolan-2-yl)pentyl] acetate
CID 11236666
Ethyl 2,3,4-tri-o-acetyl-1-thio-beta-d-xylopyranoside
CID 11484036
[(2R,3R,4R)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 13891329

Frequently Asked Questions

What is the IUPAC name of [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate?
The IUPAC name of [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate (CID 542489) is [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate.
What is the SMILES notation for [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate?
The canonical SMILES for [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1SCCS1.
What is the InChIKey of [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate?
The InChIKey is MFGFKWSHVFPFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O8S2/c1-8(16)20-7-12(21-9(2)17)13(22-10(3)18)14(23-11(4)19)15-24-5-6-25-15/h12-15H,5-7H2,1-4H3.
What are the key properties of [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate?
[2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate has a molecular weight of 394.47 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-triacetyloxy-4-(1,3-dithiolan-2-yl)butyl] acetate is sourced from PubChem (CID 542489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).