2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile

C19H12N2O2S2 — CID 72579725

IUPAC2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(c2ccc(C)cc2)S(=O)(=O)C(c2ccsc2)=C1
InChIInChI=1S/C19H12N2O2S2/c1-13-3-5-14(6-4-13)18-9-16(17(11-20)21-2)10-19(25(18,22)23)15-7-8-24-12-15/h3-10,12H,1H3
InChIKeyBKLALTNUTMALLP-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.56
Rot. Bonds2

About 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile

2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile (PubChem CID 72579725) has the molecular formula C19H12N2O2S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile
PubChem CID72579725
Molecular FormulaC19H12N2O2S2
Molecular Weight364.45 g/mol
Exact Mass364.03
IUPAC Name2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(c2ccc(C)cc2)S(=O)(=O)C(c2ccsc2)=C1
InChIInChI=1S/C19H12N2O2S2/c1-13-3-5-14(6-4-13)18-9-16(17(11-20)21-2)10-19(25(18,22)23)15-7-8-24-12-15/h3-10,12H,1H3
InChIKeyBKLALTNUTMALLP-UHFFFAOYSA-N
XLogP4.56
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile?
The IUPAC name of 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile (CID 72579725) is 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile.
What is the SMILES notation for 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile?
The canonical SMILES for 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile is [C-]#[N+]C(C#N)=C1C=C(c2ccc(C)cc2)S(=O)(=O)C(c2ccsc2)=C1.
What is the InChIKey of 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile?
The InChIKey is BKLALTNUTMALLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2S2/c1-13-3-5-14(6-4-13)18-9-16(17(11-20)21-2)10-19(25(18,22)23)15-7-8-24-12-15/h3-10,12H,1H3.
What are the key properties of 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile?
2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile has a molecular weight of 364.45 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-[2-(4-methylphenyl)-1,1-dioxo-6-thiophen-3-ylthiopyran-4-ylidene]acetonitrile is sourced from PubChem (CID 72579725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).