2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile

C25H22N2S — CID 102309523

IUPAC2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(Sc3ccccc3)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C25H22N2S/c1-25(2)15-20(14-21(16-25)22(17-26)18-27)9-8-19-10-12-24(13-11-19)28-23-6-4-3-5-7-23/h3-14H,15-16H2,1-2H3/b9-8+
InChIKeyHGWVQGKPAIWFSH-CMDGGOBGSA-N
MW382.53 g/mol
LogP6.94
Rot. Bonds4

About 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile

2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 102309523) has the molecular formula C25H22N2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID102309523
Molecular FormulaC25H22N2S
Molecular Weight382.53 g/mol
Exact Mass382.15
IUPAC Name2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(/C=C/c2ccc(Sc3ccccc3)cc2)=CC(=C(C#N)C#N)C1
InChIInChI=1S/C25H22N2S/c1-25(2)15-20(14-21(16-25)22(17-26)18-27)9-8-19-10-12-24(13-11-19)28-23-6-4-3-5-7-23/h3-14H,15-16H2,1-2H3/b9-8+
InChIKeyHGWVQGKPAIWFSH-CMDGGOBGSA-N
XLogP6.94
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.94
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

4-(Phenylthio)phthalonitrile
CID 371801
4-Cyclohexylthio-benzonitrile
CID 58495647
4-(Tert-butylsulfanyl)benzonitrile
CID 14950093
4-(Ethylsulfanyl)benzonitrile
CID 21262891
2-{[4-(Methylsulfanyl)phenyl]methylidene}propanedinitrile
CID 710163
4-[(4-Fluorophenyl)methylsulfanyl]benzonitrile
CID 71457606
4-(2-Phenylethylsulfanyl)benzonitrile
CID 71455816
4-(Benzylthio)benzonitrile
CID 852572
4-(Phenylsulfanyl)benzonitrile
CID 12743534
4-tert-Butyldiphenyl sulfide
CID 11413822
3-[(4-Methylphenyl)sulfanyl]propanenitrile
CID 220032
3-Fluoro-4-(3-fluorophenyl)sulfanylbenzonitrile
CID 80065039

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile (CID 102309523) is 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(/C=C/c2ccc(Sc3ccccc3)cc2)=CC(=C(C#N)C#N)C1.
What is the InChIKey of 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is HGWVQGKPAIWFSH-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H22N2S/c1-25(2)15-20(14-21(16-25)22(17-26)18-27)9-8-19-10-12-24(13-11-19)28-23-6-4-3-5-7-23/h3-14H,15-16H2,1-2H3/b9-8+.
What are the key properties of 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile?
2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 382.53 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethyl-3-[(E)-2-(4-phenylsulfanylphenyl)ethenyl]cyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 102309523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).