2-[ethylsulfanyl(phenyl)methyl]propanedinitrile

C12H12N2S — CID 12663218

IUPAC2-[ethylsulfanyl(phenyl)methyl]propanedinitrile
SMILESCCSC(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C12H12N2S/c1-2-15-12(11(8-13)9-14)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3
InChIKeyHAOBKGQKFQIHSO-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.14
Rot. Bonds4

About 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile

2-[ethylsulfanyl(phenyl)methyl]propanedinitrile (PubChem CID 12663218) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[ethylsulfanyl(phenyl)methyl]propanedinitrile
PubChem CID12663218
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-[ethylsulfanyl(phenyl)methyl]propanedinitrile
SMILESCCSC(c1ccccc1)C(C#N)C#N
InChIInChI=1S/C12H12N2S/c1-2-15-12(11(8-13)9-14)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3
InChIKeyHAOBKGQKFQIHSO-UHFFFAOYSA-N
XLogP3.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanyl-1,2-diphenylethanol
CID 11242365
ethane;1-ethylsulfanylethylbenzene
CID 91185856
3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid
CID 153389510
ethane;2-phenylbutanenitrile
CID 91343198
sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate
CID 153389530
N'-[(S)-cyano(phenyl)methyl]-N,N-dimethylmethanimidamide
CID 11240893
2-ethylsulfanyl-N-methyl-2-phenylethanamine
CID 62577533
2-bromo-2-phenylacetonitrile;ethanol
CID 174663547
2-phenyl-2-triethylgermylacetonitrile
CID 12663715
[1-(ethyldisulfanyl)-2-methylpropyl]benzene
CID 163281708
2-[3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]propanedinitrile
CID 134875681
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999

Frequently Asked Questions

What is the IUPAC name of 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile?
The IUPAC name of 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile (CID 12663218) is 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile is CCSC(c1ccccc1)C(C#N)C#N.
What is the InChIKey of 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile?
The InChIKey is HAOBKGQKFQIHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-15-12(11(8-13)9-14)10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3.
What are the key properties of 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile?
2-[ethylsulfanyl(phenyl)methyl]propanedinitrile has a molecular weight of 216.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethylsulfanyl(phenyl)methyl]propanedinitrile is sourced from PubChem (CID 12663218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).