2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile

C11H10N2S — CID 130557368

IUPAC2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile
SMILESCCc1ccc(C(C)=C(C#N)C#N)s1
InChIInChI=1S/C11H10N2S/c1-3-10-4-5-11(14-10)8(2)9(6-12)7-13/h4-5H,3H2,1-2H3
InChIKeyJECMEIJLSYAEEX-UHFFFAOYSA-N
MW202.28 g/mol
LogP3.13
Rot. Bonds2

About 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile

2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile (PubChem CID 130557368) has the molecular formula C11H10N2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile
PubChem CID130557368
Molecular FormulaC11H10N2S
Molecular Weight202.28 g/mol
Exact Mass202.06
IUPAC Name2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile
SMILESCCc1ccc(C(C)=C(C#N)C#N)s1
InChIInChI=1S/C11H10N2S/c1-3-10-4-5-11(14-10)8(2)9(6-12)7-13/h4-5H,3H2,1-2H3
InChIKeyJECMEIJLSYAEEX-UHFFFAOYSA-N
XLogP3.13
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 53.13
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

2,5-diethylthiophene
CID 521294
N-(2-cyanopropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 55028707
(E)-4-(5-ethylthiophen-2-yl)pent-3-en-2-ol
CID 103971310
1-(5-ethylthiophen-2-yl)-3-methylbut-3-en-1-one
CID 115780489
1-(5-ethylthiophen-2-yl)-2-methylpropan-1-one
CID 43131948
2-ethyl-1-(5-ethylthiophen-2-yl)butan-1-one
CID 43160928
(3Z,5Z)-6-amino-6-(5-ethylthiophen-2-yl)-2,2-dimethylhexa-3,5-dienenitrile
CID 143625444
(5-ethylthiophen-2-yl)-(4-methoxyphenyl)methanone
CID 43160962
(5-ethylthiophen-2-yl)-(2,4,6-trimethylphenyl)methanone
CID 43338856
(5-ethylthiophen-2-yl)-thiophen-3-ylmethanone
CID 13356126
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
N-(1-cyanocyclohexyl)-5-ethylthiophene-2-carboxamide
CID 54940554

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile?
The IUPAC name of 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile (CID 130557368) is 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile is CCc1ccc(C(C)=C(C#N)C#N)s1.
What is the InChIKey of 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile?
The InChIKey is JECMEIJLSYAEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S/c1-3-10-4-5-11(14-10)8(2)9(6-12)7-13/h4-5H,3H2,1-2H3.
What are the key properties of 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile?
2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile has a molecular weight of 202.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-ethylthiophen-2-yl)ethylidene]propanedinitrile is sourced from PubChem (CID 130557368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).