[5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate

C18H20O8S4 — CID 10323396

IUPAC[5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)SC(=C2SC(COC(C)=O)=C(COC(C)=O)S2)S1
InChIInChI=1S/C18H20O8S4/c1-9(19)23-5-13-14(6-24-10(2)20)28-17(27-13)18-29-15(7-25-11(3)21)16(30-18)8-26-12(4)22/h5-8H2,1-4H3
InChIKeyPVAYMICRCLWYBP-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.75
Rot. Bonds8

About [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate

[5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate (PubChem CID 10323396) has the molecular formula C18H20O8S4 and a molecular weight of 492.62 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate
PubChem CID10323396
Molecular FormulaC18H20O8S4
Molecular Weight492.62 g/mol
Exact Mass492.00
IUPAC Name[5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate
SMILESCC(=O)OCC1=C(COC(C)=O)SC(=C2SC(COC(C)=O)=C(COC(C)=O)S2)S1
InChIInChI=1S/C18H20O8S4/c1-9(19)23-5-13-14(6-24-10(2)20)28-17(27-13)18-29-15(7-25-11(3)21)16(30-18)8-26-12(4)22/h5-8H2,1-4H3
InChIKeyPVAYMICRCLWYBP-UHFFFAOYSA-N
XLogP3.75
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[5-(Acetyloxymethyl)-2-methylsulfanyl-1,3-dithiol-4-yl]methyl acetate
CID 134890824
Dimethyl 2-[4,5-bis(methylperoxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 59950321
Bis(carbon dioxide);dimethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 157960387
Dimethyl 2-(5,8,11-trioxa-2,14,16,18-tetrathiabicyclo[13.3.0]octadec-1(15)-en-17-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10578425
Dimethyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11801493
Dimethyl 2-(5,8,11,14,17-pentaoxa-2,20,22,24-tetrathiabicyclo[19.3.0]tetracos-1(21)-en-23-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 11802142
Dibutyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 12128936
Ethyl 2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiole-4-carboxylate
CID 15212270
Dimethyl 2-[2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 100916070
ethyl (2Z)-2-(4-ethoxycarbonyl-5-formyl-1,3-dithiol-2-ylidene)-5-formyl-1,3-dithiole-4-carboxylate
CID 177468090

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate?
The IUPAC name of [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate (CID 10323396) is [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate.
What is the SMILES notation for [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate?
The canonical SMILES for [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate is CC(=O)OCC1=C(COC(C)=O)SC(=C2SC(COC(C)=O)=C(COC(C)=O)S2)S1.
What is the InChIKey of [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate?
The InChIKey is PVAYMICRCLWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O8S4/c1-9(19)23-5-13-14(6-24-10(2)20)28-17(27-13)18-29-15(7-25-11(3)21)16(30-18)8-26-12(4)22/h5-8H2,1-4H3.
What are the key properties of [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate?
[5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate has a molecular weight of 492.62 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-2-[4,5-bis(acetyloxymethyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]methyl acetate is sourced from PubChem (CID 10323396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).