2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile

C12H6N2O2S2 — CID 149082460

IUPAC2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/S)S(=O)(=O)c2ccccc21
InChIInChI=1S/C12H6N2O2S2/c13-5-8(6-14)12-9-3-1-2-4-10(9)18(15,16)11(12)7-17/h1-4,7,17H/b11-7-
InChIKeyQQPBPNNDHZTOPH-XFFZJAGNSA-N
MW274.33 g/mol
LogP2.05
Rot. Bonds

About 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile

2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile (PubChem CID 149082460) has the molecular formula C12H6N2O2S2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile
PubChem CID149082460
Molecular FormulaC12H6N2O2S2
Molecular Weight274.33 g/mol
Exact Mass273.99
IUPAC Name2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1/C(=C/S)S(=O)(=O)c2ccccc21
InChIInChI=1S/C12H6N2O2S2/c13-5-8(6-14)12-9-3-1-2-4-10(9)18(15,16)11(12)7-17/h1-4,7,17H/b11-7-
InChIKeyQQPBPNNDHZTOPH-XFFZJAGNSA-N
XLogP2.05
TPSA81.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile (CID 149082460) is 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile is N#CC(C#N)=C1/C(=C/S)S(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile?
The InChIKey is QQPBPNNDHZTOPH-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H6N2O2S2/c13-5-8(6-14)12-9-3-1-2-4-10(9)18(15,16)11(12)7-17/h1-4,7,17H/b11-7-.
What are the key properties of 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile?
2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile has a molecular weight of 274.33 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-1,1-dioxo-2-(sulfanylmethylidene)-1-benzothiophen-3-ylidene]propanedinitrile is sourced from PubChem (CID 149082460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).