ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

C19H16N2O4S4 — CID 58322013

About ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate

ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (PubChem CID 58322013) has the molecular formula C19H16N2O4S4 and a molecular weight of 464.62 g/mol. Its IUPAC name is ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.

Molecular Properties

• Compound Name: ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
• PubChem CID: 58322013
• Molecular Formula: C19H16N2O4S4
• Molecular Weight: 464.62 g/mol
• Exact Mass: 464.00
• IUPAC Name: ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate
• SMILES: [C-]#[N+]C(CC)=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C(=O)OCC)S3
• InChI: InChI=1S/C19H16N2O4S4/c1-6-10(21-3)19-28-15-11(23-4)13-14(12(24-5)16(15)29-19)27-18(26-13)9(8-20)17(22)25-7-2/h6-7H2,1-2,4-5H3/b18-9-,19-10-
• InChIKey: QEZCCICTVWNHBR-JZAWIKSFSA-N
• XLogP: 5.90
• TPSA: 72.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?

The IUPAC name of ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate (CID 58322013) is ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate.

What is the SMILES notation for ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?

The canonical SMILES for ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is [C-]#[N+]C(CC)=C1Sc2c(OC)c3c(c(OC)c2S1)SC(=C(C#N)C(=O)OCC)S3.

What is the InChIKey of ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?

The InChIKey is QEZCCICTVWNHBR-JZAWIKSFSA-N. The full InChI is InChI=1S/C19H16N2O4S4/c1-6-10(21-3)19-28-15-11(23-4)13-14(12(24-5)16(15)29-19)27-18(26-13)9(8-20)17(22)25-7-2/h6-7H2,1-2,4-5H3/b18-9-,19-10-.

What are the key properties of ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate?

ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate has a molecular weight of 464.62 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-cyano-2-[6-(1-isocyanopropylidene)-4,8-dimethoxy-[1,3]dithiolo[4,5-f][1,3]benzodithiol-2-ylidene]acetate is sourced from PubChem (CID 58322013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).