[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate

C15H10N2O4S2 — CID 88877163

IUPAC[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
SMILESCCC(=O)Oc1ccc(OC(C)=O)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C15H10N2O4S2/c1-3-12(19)21-11-5-4-10(20-8(2)18)13-14(11)23-15(22-13)9(6-16)7-17/h4-5H,3H2,1-2H3
InChIKeyZBVKIMATYKSGMG-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.38
Rot. Bonds3

About [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate

[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate (PubChem CID 88877163) has the molecular formula C15H10N2O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate.

Molecular Properties

Compound Name[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
PubChem CID88877163
Molecular FormulaC15H10N2O4S2
Molecular Weight346.39 g/mol
Exact Mass346.01
IUPAC Name[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate
SMILESCCC(=O)Oc1ccc(OC(C)=O)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C15H10N2O4S2/c1-3-12(19)21-11-5-4-10(20-8(2)18)13-14(11)23-15(22-13)9(6-16)7-17/h4-5H,3H2,1-2H3
InChIKeyZBVKIMATYKSGMG-UHFFFAOYSA-N
XLogP3.38
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-1,3-benzodithiol-7-yl] 2-ethylhexanoate
CID 59171635
[4-(4-butylcyclohexanecarbonyl)oxy-2-(dicyanomethylidene)-1,3-benzodithiol-7-yl] 4-butylcyclohexane-1-carboxylate
CID 89027883
4-O-[2-(dicyanomethylidene)-4-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxy-1,3-benzodithiol-7-yl] 1-O-(2,2-dimethyl-3-prop-2-enoyloxypropyl) butanedioate
CID 154953633
[4-acetyloxy-2,6-bis(dicyanomethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-8-yl] 2-methylpropanoate
CID 89119328
(3-hydroxy-3-methylbutyl) (2E)-2-cyano-2-(7-methyl-4-propanoyloxy-1,3-benzodithiol-2-ylidene)acetate
CID 89176025
1-O-[2-[[2-(dicyanomethylidene)-4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethoxycarbonyloxy]-1,3-benzodithiol-7-yl]oxycarbonyloxy]ethyl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate
CID 154953629
[(2Z)-7-acetyloxy-2-[1,3-dioxo-1-[3-(3-prop-2-enoyloxypropoxycarbonyloxy)propylamino]propan-2-ylidene]-1,3-benzodithiol-4-yl] propanoate
CID 88877192
[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate
CID 58445491
[2-(dicyanomethylidene)-5-methyl-4-(2-octyldecanoyloxy)-1,3-benzodithiol-7-yl] 2-octyldecanoate
CID 168852408
ethyl 3-[[2-(dicyanomethylidene)-4-(3-ethoxy-3-oxopropoxy)-5-methyl-1,3-benzodithiol-7-yl]oxy]propanoate
CID 170016927
[5-butyl-2-(dicyanomethylidene)-4-(3,5,5-trimethylhexanoyloxy)-1,3-benzodithiol-7-yl] 3,5,5-trimethylhexanoate
CID 170016811
4-O-[2-(dicyanomethylidene)-4-[4-(4-prop-2-enoyloxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2,3-di(prop-2-enoyloxy)propoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 138672931

Frequently Asked Questions

What is the IUPAC name of [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate?
The IUPAC name of [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate (CID 88877163) is [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate.
What is the SMILES notation for [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate?
The canonical SMILES for [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate is CCC(=O)Oc1ccc(OC(C)=O)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate?
The InChIKey is ZBVKIMATYKSGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S2/c1-3-12(19)21-11-5-4-10(20-8(2)18)13-14(11)23-15(22-13)9(6-16)7-17/h4-5H,3H2,1-2H3.
What are the key properties of [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate?
[7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate has a molecular weight of 346.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-acetyloxy-2-(dicyanomethylidene)-1,3-benzodithiol-4-yl] propanoate is sourced from PubChem (CID 88877163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).