S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate

C15H24O5S3 — CID 88726163

IUPACS-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate
SMILESCCC(C)O[C@H]1OC[C@@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C15H24O5S3/c1-6-8(2)20-15-14(23-11(5)18)13(22-10(4)17)12(7-19-15)21-9(3)16/h8,12-15H,6-7H2,1-5H3/t8?,12-,13+,14+,15-/m1/s1
InChIKeyREFNJMPDURONJR-PQQMINTMSA-N
MW380.55 g/mol
LogP3.10
Rot. Bonds6

About S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate

S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate (PubChem CID 88726163) has the molecular formula C15H24O5S3 and a molecular weight of 380.55 g/mol. Its IUPAC name is S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate
PubChem CID88726163
Molecular FormulaC15H24O5S3
Molecular Weight380.55 g/mol
Exact Mass380.08
IUPAC NameS-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate
SMILESCCC(C)O[C@H]1OC[C@@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O
InChIInChI=1S/C15H24O5S3/c1-6-8(2)20-15-14(23-11(5)18)13(22-10(4)17)12(7-19-15)21-9(3)16/h8,12-15H,6-7H2,1-5H3/t8?,12-,13+,14+,15-/m1/s1
InChIKeyREFNJMPDURONJR-PQQMINTMSA-N
XLogP3.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] 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-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate?
The IUPAC name of S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate (CID 88726163) is S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate.
What is the SMILES notation for S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate?
The canonical SMILES for S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate is CCC(C)O[C@H]1OC[C@@H](SC(C)=O)[C@H](SC(C)=O)[C@@H]1SC(C)=O.
What is the InChIKey of S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate?
The InChIKey is REFNJMPDURONJR-PQQMINTMSA-N. The full InChI is InChI=1S/C15H24O5S3/c1-6-8(2)20-15-14(23-11(5)18)13(22-10(4)17)12(7-19-15)21-9(3)16/h8,12-15H,6-7H2,1-5H3/t8?,12-,13+,14+,15-/m1/s1.
What are the key properties of S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate?
S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate has a molecular weight of 380.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3R,4S,5R,6R)-4,5-bis(acetylsulfanyl)-6-butan-2-yloxyoxan-3-yl] ethanethioate is sourced from PubChem (CID 88726163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).