[2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate

C14H22O7S2 — CID 3030870

IUPAC[2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate
SMILESCC(=O)OCC(COCC(CSC(C)=O)SC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O7S2/c1-9(15)20-6-13(21-10(2)16)5-19-7-14(23-12(4)18)8-22-11(3)17/h13-14H,5-8H2,1-4H3
InChIKeyNIDXOCPWWUGKSA-UHFFFAOYSA-N
MW366.46 g/mol
LogP1.43
Rot. Bonds10

About [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate

[2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate (PubChem CID 3030870) has the molecular formula C14H22O7S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate
PubChem CID3030870
Molecular FormulaC14H22O7S2
Molecular Weight366.46 g/mol
Exact Mass366.08
IUPAC Name[2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate
SMILESCC(=O)OCC(COCC(CSC(C)=O)SC(C)=O)OC(C)=O
InChIInChI=1S/C14H22O7S2/c1-9(15)20-6-13(21-10(2)16)5-19-7-14(23-12(4)18)8-22-11(3)17/h13-14H,5-8H2,1-4H3
InChIKeyNIDXOCPWWUGKSA-UHFFFAOYSA-N
XLogP1.43
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate (CID 3030870) is [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate is CC(=O)OCC(COCC(CSC(C)=O)SC(C)=O)OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate?
The InChIKey is NIDXOCPWWUGKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7S2/c1-9(15)20-6-13(21-10(2)16)5-19-7-14(23-12(4)18)8-22-11(3)17/h13-14H,5-8H2,1-4H3.
What are the key properties of [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate?
[2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate has a molecular weight of 366.46 g/mol, XLogP of 1.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[2,3-bis(acetylsulfanyl)propoxy]propyl] acetate is sourced from PubChem (CID 3030870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).