[(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate

C12H11NO2S — CID 125477280

IUPAC[(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate
SMILESCS/C=C(\OC(C)=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO2S/c1-9(14)15-12(8-16-2)11-5-3-10(7-13)4-6-11/h3-6,8H,1-2H3/b12-8-
InChIKeyILSJSRYOEJYTNW-WQLSENKSSA-N
MW233.29 g/mol
LogP2.78
Rot. Bonds3

About [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate

[(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate (PubChem CID 125477280) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate.

Molecular Properties

Compound Name[(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate
PubChem CID125477280
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name[(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate
SMILESCS/C=C(\OC(C)=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H11NO2S/c1-9(14)15-12(8-16-2)11-5-3-10(7-13)4-6-11/h3-6,8H,1-2H3/b12-8-
InChIKeyILSJSRYOEJYTNW-WQLSENKSSA-N
XLogP2.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3,3-dimethyl-1-methylsulfanylbut-1-en-2-yl]benzonitrile
CID 14921581
4-triethylsilylcarbonylbenzonitrile
CID 11413901
[1-(4-cyanophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010010
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147
4-(2-bromopropanoyl)benzonitrile
CID 22563379
carbamoyl 4-cyanobenzoate
CID 174813888
[(1S)-1-cyanoethyl] 4-cyanobenzoate
CID 2592494
4-[2-(dimethylamino)propanoyl]benzonitrile;hydrochloride
CID 173373217
4-cyanobenzoyl bromide
CID 22321969
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
4-(4-propanoylphenoxy)benzonitrile
CID 103604232
4-[dimethyl(phenyl)silyl]carbonylbenzonitrile
CID 14937840

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate?
The IUPAC name of [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate (CID 125477280) is [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate.
What is the SMILES notation for [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate?
The canonical SMILES for [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate is CS/C=C(\OC(C)=O)c1ccc(C#N)cc1.
What is the InChIKey of [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate?
The InChIKey is ILSJSRYOEJYTNW-WQLSENKSSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-9(14)15-12(8-16-2)11-5-3-10(7-13)4-6-11/h3-6,8H,1-2H3/b12-8-.
What are the key properties of [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate?
[(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate has a molecular weight of 233.29 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-cyanophenyl)-2-methylsulfanylethenyl] acetate is sourced from PubChem (CID 125477280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).