[8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate

C24H22N2O7S4 — CID 89065707

IUPAC[8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate
SMILESCCCCOC(=O)Oc1c2c(c(OC(=O)OCCCC)c3c1SC(=C(C#N)C=O)S3)SC(=C(C)C#N)S2
InChIInChI=1S/C24H22N2O7S4/c1-4-6-8-30-23(28)32-15-17-18(35-21(34-17)13(3)10-25)16(33-24(29)31-9-7-5-2)20-19(15)36-22(37-20)14(11-26)12-27/h12H,4-9H2,1-3H3/b21-13-,22-14-
InChIKeyDTSHYLWJWUENGI-JZTLMNBPSA-N
MW578.72 g/mol
LogP7.40
Rot. Bonds9

About [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate

[8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate (PubChem CID 89065707) has the molecular formula C24H22N2O7S4 and a molecular weight of 578.72 g/mol. Its IUPAC name is [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate.

Molecular Properties

Compound Name[8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate
PubChem CID89065707
Molecular FormulaC24H22N2O7S4
Molecular Weight578.72 g/mol
Exact Mass578.03
IUPAC Name[8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate
SMILESCCCCOC(=O)Oc1c2c(c(OC(=O)OCCCC)c3c1SC(=C(C#N)C=O)S3)SC(=C(C)C#N)S2
InChIInChI=1S/C24H22N2O7S4/c1-4-6-8-30-23(28)32-15-17-18(35-21(34-17)13(3)10-25)16(33-24(29)31-9-7-5-2)20-19(15)36-22(37-20)14(11-26)12-27/h12H,4-9H2,1-3H3/b21-13-,22-14-
InChIKeyDTSHYLWJWUENGI-JZTLMNBPSA-N
XLogP7.40
TPSA135.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

octyl 2-[4,8-bis(2-ethylhexoxycarbonyloxy)-2-(1-isocyano-2-octoxy-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-cyanoacetate
CID 59449116
propan-2-yl 2-cyano-2-[4,8-dibutoxy-2-(1-isocyano-2-oxo-2-propan-2-yloxyethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
CID 59448877
(4-butoxycarbonyloxy-2,3-diphenoxynaphthalen-1-yl) butyl carbonate
CID 19886882
2-hydroxyethyl 2-cyano-2-[2-[1-cyano-2-(2-hydroxyethoxy)-2-oxoethylidene]-4,8-di(propanoyloxy)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetate
CID 167112396
butyl pentyl carbonate
CID 545576
magnesium;dibutyl carbonate;hydride
CID 174500135
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate
CID 135239666
butyl 2,2,2-trichloroethyl carbonate
CID 6420663
butyl 4-[4-[2-cyano-2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]acetyl]oxycyclohexanecarbonyl]oxybenzoate;butyl 4-[4-[2-[4,8-diacetyloxy-2-[2-[4-(4-butoxycarbonylphenoxy)carbonylcyclohexyl]oxy-1-isocyano-2-oxoethylidene]-[1,3]dithiolo[4,5-f][1,3]benzodithiol-6-ylidene]-2-isocyanoacetyl]oxycyclohexanecarbonyl]oxybenzoate
CID 158086716
bis(butoxycarbonyl) carbonate
CID 87650057

Frequently Asked Questions

What is the IUPAC name of [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate?
The IUPAC name of [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate (CID 89065707) is [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate.
What is the SMILES notation for [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate?
The canonical SMILES for [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate is CCCCOC(=O)Oc1c2c(c(OC(=O)OCCCC)c3c1SC(=C(C#N)C=O)S3)SC(=C(C)C#N)S2.
What is the InChIKey of [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate?
The InChIKey is DTSHYLWJWUENGI-JZTLMNBPSA-N. The full InChI is InChI=1S/C24H22N2O7S4/c1-4-6-8-30-23(28)32-15-17-18(35-21(34-17)13(3)10-25)16(33-24(29)31-9-7-5-2)20-19(15)36-22(37-20)14(11-26)12-27/h12H,4-9H2,1-3H3/b21-13-,22-14-.
What are the key properties of [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate?
[8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate has a molecular weight of 578.72 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [8-butoxycarbonyloxy-6-(1-cyanoethylidene)-2-(1-cyano-2-oxoethylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiol-4-yl] butyl carbonate is sourced from PubChem (CID 89065707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).