2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile

C16H20N2O2S — CID 59858231

IUPAC2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C(C)(C)C)S(=O)(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H20N2O2S/c1-15(2,3)13-8-11(12(10-17)18-7)9-14(16(4,5)6)21(13,19)20/h8-9H,1-6H3
InChIKeyYGBVZYWGAUTMRH-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.97
Rot. Bonds

About 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile

2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile (PubChem CID 59858231) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
PubChem CID59858231
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C(C)(C)C)S(=O)(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C16H20N2O2S/c1-15(2,3)13-8-11(12(10-17)18-7)9-14(16(4,5)6)21(13,19)20/h8-9H,1-6H3
InChIKeyYGBVZYWGAUTMRH-UHFFFAOYSA-N
XLogP3.97
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.97
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

(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile
CID 58596469
2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile
CID 72579725
(2E)-2-[(5Z)-2,6-ditert-butyl-5-[cyano(isocyano)methylidene]-s-indacen-1-ylidene]-2-isocyanoacetonitrile
CID 59523087
2-(2-butyl-1,1-dioxo-6-phenylthiopyran-4-ylidene)-2-isocyanoacetonitrile
CID 72579713
2-[2-tert-butyl-6-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile
CID 76646204
2-[2-[cyano(isocyano)methylidene]-3,4-dioxocyclobutylidene]-2-isocyanoacetonitrile
CID 76828554
2-[2-[cyano(isocyano)methylidene]-3-oxocyclopropylidene]propanedinitrile
CID 72572184
2-[2,4-bis[cyano(isocyano)methylidene]-3-oxocyclobutylidene]-2-isocyanoacetonitrile
CID 72572181
2-(3-tert-butyl-2-methyl-4H-naphthalen-1-ylidene)-2-isocyanoacetonitrile
CID 76826386
(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
CID 172525597
2-[4-[4-[cyano(isocyano)methylidene]cyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 123585448
(2Z)-2-[(3Z)-3-[cyano(isocyano)methylidene]-2-ethylidenecyclopentylidene]-2-isocyanoacetonitrile
CID 155625770

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile (CID 59858231) is 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C(C)(C)C)S(=O)(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile?
The InChIKey is YGBVZYWGAUTMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-15(2,3)13-8-11(12(10-17)18-7)9-14(16(4,5)6)21(13,19)20/h8-9H,1-6H3.
What are the key properties of 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile?
2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile has a molecular weight of 304.42 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 59858231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).