[8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate

C23H26O6S4 — CID 58322034

IUPAC[8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate
SMILESCCC=C1Sc2c(OC(=O)CCC)c3c(c(OC(=O)CCC)c2S1)SC(=CC(=O)OCC)S3
InChIInChI=1S/C23H26O6S4/c1-5-9-13(24)28-18-20-21(31-16(30-20)11-7-3)19(29-14(25)10-6-2)23-22(18)32-17(33-23)12-15(26)27-8-4/h11-12H,5-10H2,1-4H3/b16-11-,17-12+
InChIKeyLODAJYGWGSFFGG-QJWWANOYSA-N
MW526.72 g/mol
LogP7.15
Rot. Bonds9

About [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate

[8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate (PubChem CID 58322034) has the molecular formula C23H26O6S4 and a molecular weight of 526.72 g/mol. Its IUPAC name is [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate.

Molecular Properties

Compound Name[8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate
PubChem CID58322034
Molecular FormulaC23H26O6S4
Molecular Weight526.72 g/mol
Exact Mass526.06
IUPAC Name[8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate
SMILESCCC=C1Sc2c(OC(=O)CCC)c3c(c(OC(=O)CCC)c2S1)SC(=CC(=O)OCC)S3
InChIInChI=1S/C23H26O6S4/c1-5-9-13(24)28-18-20-21(31-16(30-20)11-7-3)19(29-14(25)10-6-2)23-22(18)32-17(33-23)12-15(26)27-8-4/h11-12H,5-10H2,1-4H3/b16-11-,17-12+
InChIKeyLODAJYGWGSFFGG-QJWWANOYSA-N
XLogP7.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate?
The IUPAC name of [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate (CID 58322034) is [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate.
What is the SMILES notation for [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate?
The canonical SMILES for [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate is CCC=C1Sc2c(OC(=O)CCC)c3c(c(OC(=O)CCC)c2S1)SC(=CC(=O)OCC)S3.
What is the InChIKey of [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate?
The InChIKey is LODAJYGWGSFFGG-QJWWANOYSA-N. The full InChI is InChI=1S/C23H26O6S4/c1-5-9-13(24)28-18-20-21(31-16(30-20)11-7-3)19(29-14(25)10-6-2)23-22(18)32-17(33-23)12-15(26)27-8-4/h11-12H,5-10H2,1-4H3/b16-11-,17-12+.
What are the key properties of [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate?
[8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate has a molecular weight of 526.72 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [8-butanoyloxy-2-(2-ethoxy-2-oxoethylidene)-6-propylidene-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butanoate is sourced from PubChem (CID 58322034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).