[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate

C28H36N2O4S2 — CID 168852365

IUPAC[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c(C)c(C)c(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C28H36N2O4S2/c1-7-11-13-19(9-3)26(31)33-22-17(5)18(6)23(34-27(32)20(10-4)14-12-8-2)25-24(22)35-28(36-25)21(15-29)16-30/h19-20H,7-14H2,1-6H3
InChIKeyLQUPRKIQERMBHS-UHFFFAOYSA-N
MW528.74 g/mol
LogP8.00
Rot. Bonds12

About [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate

[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate (PubChem CID 168852365) has the molecular formula C28H36N2O4S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
PubChem CID168852365
Molecular FormulaC28H36N2O4S2
Molecular Weight528.74 g/mol
Exact Mass528.21
IUPAC Name[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c(C)c(C)c(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2
InChIInChI=1S/C28H36N2O4S2/c1-7-11-13-19(9-3)26(31)33-22-17(5)18(6)23(34-27(32)20(10-4)14-12-8-2)25-24(22)35-28(36-25)21(15-29)16-30/h19-20H,7-14H2,1-6H3
InChIKeyLQUPRKIQERMBHS-UHFFFAOYSA-N
XLogP8.00
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 58.00
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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Frequently Asked Questions

What is the IUPAC name of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The IUPAC name of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate (CID 168852365) is [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate.
What is the SMILES notation for [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The canonical SMILES for [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1c(C)c(C)c(OC(=O)C(CC)CCCC)c2c1SC(=C(C#N)C#N)S2.
What is the InChIKey of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
The InChIKey is LQUPRKIQERMBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4S2/c1-7-11-13-19(9-3)26(31)33-22-17(5)18(6)23(34-27(32)20(10-4)14-12-8-2)25-24(22)35-28(36-25)21(15-29)16-30/h19-20H,7-14H2,1-6H3.
What are the key properties of [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate?
[2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate has a molecular weight of 528.74 g/mol, XLogP of 8.00, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyanomethylidene)-4-(2-ethylhexanoyloxy)-5,6-dimethyl-1,3-benzodithiol-7-yl] 2-ethylhexanoate is sourced from PubChem (CID 168852365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).