(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile

C22H28N2O2S2 — CID 153430179

IUPAC(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(O)cc(CCCCCCCCCCCC)c(O)c2S1
InChIInChI=1S/C22H28N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-18(25)20-21(19(16)26)28-22(27-20)17(15-23)24-2/h14,25-26H,3-13H2,1H3/b22-17+
InChIKeyZQWHLLXJGPPHHH-OQKWZONESA-N
MW416.61 g/mol
LogP7.37
Rot. Bonds11

About (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile

(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile (PubChem CID 153430179) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
PubChem CID153430179
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Name(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\Sc2c(O)cc(CCCCCCCCCCCC)c(O)c2S1
InChIInChI=1S/C22H28N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-18(25)20-21(19(16)26)28-22(27-20)17(15-23)24-2/h14,25-26H,3-13H2,1H3/b22-17+
InChIKeyZQWHLLXJGPPHHH-OQKWZONESA-N
XLogP7.37
TPSA68.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4,5-didecylbenzene-1,2-diol
CID 15667809
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,7-dioctyl-[1]benzothiolo[7,6-g][1]benzothiol-5-ylidene]-2-isocyanoacetonitrile
CID 123285719
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-6,15-dihexyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-9-ylidene]-2-isocyanoacetonitrile
CID 123814883
(Z)-3-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-4-heptylthiophen-2-yl]thieno[3,2-b]thiophen-2-yl]-3-heptylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 169051814
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
2,6-di(undecyl)benzene-1,4-diol
CID 139946395
2-(4,7-dihydroxy-5-methyl-1,3-benzodithiol-2-ylidene)propanedinitrile
CID 121291002
2,4,6-triheptylphenol
CID 139692303
4-butyl-2,6-didodecylphenol
CID 66619638

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile (CID 153430179) is (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\Sc2c(O)cc(CCCCCCCCCCCC)c(O)c2S1.
What is the InChIKey of (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile?
The InChIKey is ZQWHLLXJGPPHHH-OQKWZONESA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-18(25)20-21(19(16)26)28-22(27-20)17(15-23)24-2/h14,25-26H,3-13H2,1H3/b22-17+.
What are the key properties of (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile?
(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile has a molecular weight of 416.61 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 153430179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).