[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate

C34H42N2O5S4 — CID 58322031

IUPAC[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
SMILES[C-]#[N+]C(C)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3
InChIInChI=1S/C34H42N2O5S4/c1-10-14-16-20(12-3)30(38)40-23-25-26(43-32(42-25)19(5)36-9)24(41-31(39)21(13-4)17-15-11-2)28-27(23)44-33(45-28)22(18-35)29(37)34(6,7)8/h20-21H,10-17H2,1-8H3/b32-19-,33-22+
InChIKeyCNRVFBDXUABGLC-DTQQSWOTSA-N
MW686.99 g/mol
LogP10.78
Rot. Bonds13

About [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate

[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate (PubChem CID 58322031) has the molecular formula C34H42N2O5S4 and a molecular weight of 686.99 g/mol. Its IUPAC name is [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
PubChem CID58322031
Molecular FormulaC34H42N2O5S4
Molecular Weight686.99 g/mol
Exact Mass686.20
IUPAC Name[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate
SMILES[C-]#[N+]C(C)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3
InChIInChI=1S/C34H42N2O5S4/c1-10-14-16-20(12-3)30(38)40-23-25-26(43-32(42-25)19(5)36-9)24(41-31(39)21(13-4)17-15-11-2)28-27(23)44-33(45-28)22(18-35)29(37)34(6,7)8/h20-21H,10-17H2,1-8H3/b32-19-,33-22+
InChIKeyCNRVFBDXUABGLC-DTQQSWOTSA-N
XLogP10.78
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.99
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The IUPAC name of [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate (CID 58322031) is [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate.
What is the SMILES notation for [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The canonical SMILES for [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate is [C-]#[N+]C(C)=C1Sc2c(OC(=O)C(CC)CCCC)c3c(c(OC(=O)C(CC)CCCC)c2S1)SC(=C(C#N)C(=O)C(C)(C)C)S3.
What is the InChIKey of [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
The InChIKey is CNRVFBDXUABGLC-DTQQSWOTSA-N. The full InChI is InChI=1S/C34H42N2O5S4/c1-10-14-16-20(12-3)30(38)40-23-25-26(43-32(42-25)19(5)36-9)24(41-31(39)21(13-4)17-15-11-2)28-27(23)44-33(45-28)22(18-35)29(37)34(6,7)8/h20-21H,10-17H2,1-8H3/b32-19-,33-22+.
What are the key properties of [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate?
[2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate has a molecular weight of 686.99 g/mol, XLogP of 10.78, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-8-(2-ethylhexanoyloxy)-6-(1-isocyanoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] 2-ethylhexanoate is sourced from PubChem (CID 58322031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).