2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile

C10H4N2S2 — CID 153465452

IUPAC2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1Sc2ccccc2S1
InChIInChI=1S/C10H4N2S2/c1-12-7(6-11)10-13-8-4-2-3-5-9(8)14-10/h2-5H
InChIKeyZYYQLMDRXZACEL-UHFFFAOYSA-N
MW216.29 g/mol
LogP3.50
Rot. Bonds

About 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile

2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile (PubChem CID 153465452) has the molecular formula C10H4N2S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
PubChem CID153465452
Molecular FormulaC10H4N2S2
Molecular Weight216.29 g/mol
Exact Mass215.98
IUPAC Name2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1Sc2ccccc2S1
InChIInChI=1S/C10H4N2S2/c1-12-7(6-11)10-13-8-4-2-3-5-9(8)14-10/h2-5H
InChIKeyZYYQLMDRXZACEL-UHFFFAOYSA-N
XLogP3.50
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-[cyano(isocyano)methylidene]-1,3-benzodithiole-5-carboxylate
CID 155644180
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
2-[(5E)-5-[cyano(isocyano)methylidene]thiophen-2-ylidene]propanedinitrile
CID 88853104
(2Z)-2-[(6E)-6-[cyano(isocyano)methylidene]anthracen-2-ylidene]-2-isocyanoacetonitrile
CID 168853223
[2-[cyano(isocyano)methylidene]-4-(4-methylbenzoyl)oxy-1,3-benzodithiol-7-yl] 4-methylbenzoate
CID 58445476
[6-[cyano(isocyano)methylidene]-9-(cyclohexanecarbonyloxy)-5,7-dithiahexacyclo[9.6.6.02,10.04,8.012,17.018,23]tricosa-2(10),3,8,12,14,16,18,20,22-nonaen-3-yl] cyclohexanecarboxylate
CID 58453141
2-[4-[cyano(isocyano)methylidene]-2,3-dimethylanthracen-1-ylidene]-2-isocyanoacetonitrile
CID 74009399
[4-(4-acetyloxybenzoyl)oxy-2-[cyano(isocyano)methylidene]-1,3-benzodithiol-7-yl] 4-acetyloxybenzoate
CID 58445491
(2E)-2-(5-dodecyl-4,7-dihydroxy-1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile
CID 153430179
2-(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)-2-isocyanoacetonitrile
CID 58301272
(2Z)-2-[(4Z)-4-[cyano(isocyano)methylidene]-2,5-diiodocyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 158664467
(2Z)-2-isocyano-2-(2-methylidene-1,1-dioxo-1-benzothiophen-3-ylidene)acetonitrile
CID 59942900

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile (CID 153465452) is 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1Sc2ccccc2S1.
What is the InChIKey of 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile?
The InChIKey is ZYYQLMDRXZACEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2S2/c1-12-7(6-11)10-13-8-4-2-3-5-9(8)14-10/h2-5H.
What are the key properties of 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile?
2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile has a molecular weight of 216.29 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodithiol-2-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 153465452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).