2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile

C14H14N2S2 — CID 134875681

IUPAC2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile
SMILESCSC(=CC(c1ccccc1)C(C#N)C#N)SC
InChIInChI=1S/C14H14N2S2/c1-17-14(18-2)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-8,12-13H,1-2H3
InChIKeyNEAKECDVCNANMA-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.00
Rot. Bonds5

About 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile

2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile (PubChem CID 134875681) has the molecular formula C14H14N2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile.

Molecular Properties

Compound Name2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile
PubChem CID134875681
Molecular FormulaC14H14N2S2
Molecular Weight274.41 g/mol
Exact Mass274.06
IUPAC Name2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile
SMILESCSC(=CC(c1ccccc1)C(C#N)C#N)SC
InChIInChI=1S/C14H14N2S2/c1-17-14(18-2)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-8,12-13H,1-2H3
InChIKeyNEAKECDVCNANMA-UHFFFAOYSA-N
XLogP4.00
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
ethane;2-phenylpropanenitrile
CID 91366777
2-[ethylsulfanyl(phenyl)methyl]propanedinitrile
CID 12663218
[(1R,2R)-1,2-dicyano-2-phenylethyl] thiocyanate
CID 42107662
O-(1-phenylpropyl) methylsulfanylmethanethioate
CID 86183246
2-[4-[hydroxy(phenyl)methyl]phenyl]-2-phenylacetonitrile
CID 2764122
N-[4-[cyano(phenyl)methyl]phenyl]acetamide
CID 2832029
4-[(1R,2S)-1-hydroxy-2,4-diphenylbut-3-enyl]benzonitrile
CID 134938938
[cyano(phenyl)methyl]-trimethylazanium
CID 11108915
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
N'-[(S)-cyano(phenyl)methyl]-N,N-dimethylmethanimidamide
CID 11240893
3-(2-methylsulfanylphenyl)-3-oxo-2-phenylpropanenitrile
CID 113224931

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile?
The IUPAC name of 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile (CID 134875681) is 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile.
What is the SMILES notation for 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile?
The canonical SMILES for 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile is CSC(=CC(c1ccccc1)C(C#N)C#N)SC.
What is the InChIKey of 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile?
The InChIKey is NEAKECDVCNANMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S2/c1-17-14(18-2)8-13(12(9-15)10-16)11-6-4-3-5-7-11/h3-8,12-13H,1-2H3.
What are the key properties of 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile?
2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile has a molecular weight of 274.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile is sourced from PubChem (CID 134875681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).