2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile

C11H10N2S — CID 176682096

IUPAC2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile
SMILESC=CC1=CC(=C(C#N)C#N)SC1(C)C
InChIInChI=1S/C11H10N2S/c1-4-9-5-10(8(6-12)7-13)14-11(9,2)3/h4-5H,1H2,2-3H3
InChIKeyCVVODFZEGRUWDC-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.93
Rot. Bonds1

About 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile

2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile (PubChem CID 176682096) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile
PubChem CID176682096
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile
SMILESC=CC1=CC(=C(C#N)C#N)SC1(C)C
InChIInChI=1S/C11H10N2S/c1-4-9-5-10(8(6-12)7-13)14-11(9,2)3/h4-5H,1H2,2-3H3
InChIKeyCVVODFZEGRUWDC-UHFFFAOYSA-N
XLogP2.93
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-4,4-dimethylcyclohexa-2,5-dien-1-one
CID 101379478
2-[[11-(2,2-dicyanoethenyl)-3,3,10,10-tetramethyl-7,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]propanedinitrile
CID 164978643
2-(4,5,5-trimethylcyclopent-2-en-1-ylidene)propanedinitrile
CID 593829
2-[7-[5-(dicyanomethylidene)-2H-thiophen-2-yl]-7H-2,1,3-benzothiadiazol-4-ylidene]propanedinitrile
CID 101238099
2-(7-bicyclo[2.2.1]hepta-2,5-dienylidene)propanedinitrile
CID 637945
2-[2,3-bis(ethenyl)-5-methylcyclopent-2-en-1-ylidene]propanedinitrile
CID 145473238
2-[4-(dicyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl-[(2Z)-penta-2,4-dienylidene]azanium
CID 143091594
(5R)-5-ethenyl-4-hydroxy-5-methylthiophen-2-one
CID 135955194
2-(1-tert-butyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
CID 89069936
(E)-2,3-bis(2,4,5-trimethyl-3H-thiophen-2-yl)but-2-enedinitrile
CID 67055326
(1S)-3-ethenyl-4,4-dimethylcyclohex-2-en-1-ol
CID 101264414
(1R)-3-[(1Z)-2-cyanobuta-1,3-dienyl]-1,2,2-trimethylcyclopropane-1-carboxylic acid
CID 89485167

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile?
The IUPAC name of 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile (CID 176682096) is 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile is C=CC1=CC(=C(C#N)C#N)SC1(C)C.
What is the InChIKey of 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile?
The InChIKey is CVVODFZEGRUWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-4-9-5-10(8(6-12)7-13)14-11(9,2)3/h4-5H,1H2,2-3H3.
What are the key properties of 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile?
2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile has a molecular weight of 202.28 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenyl-5,5-dimethylthiophen-2-ylidene)propanedinitrile is sourced from PubChem (CID 176682096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).