2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile

C17H18N2S2 — CID 5231860

IUPAC2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile
SMILESCSC(=CC(=C(C#N)C#N)c1ccccc1C(C)C)SC
InChIInChI=1S/C17H18N2S2/c1-12(2)14-7-5-6-8-15(14)16(13(10-18)11-19)9-17(20-3)21-4/h5-9,12H,1-4H3
InChIKeyIUTADGKYXNURKN-UHFFFAOYSA-N
MW314.48 g/mol
LogP5.18
Rot. Bonds5

About 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile

2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile (PubChem CID 5231860) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile
PubChem CID5231860
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile
SMILESCSC(=CC(=C(C#N)C#N)c1ccccc1C(C)C)SC
InChIInChI=1S/C17H18N2S2/c1-12(2)14-7-5-6-8-15(14)16(13(10-18)11-19)9-17(20-3)21-4/h5-9,12H,1-4H3
InChIKeyIUTADGKYXNURKN-UHFFFAOYSA-N
XLogP5.18
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile (CID 5231860) is 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile is CSC(=CC(=C(C#N)C#N)c1ccccc1C(C)C)SC.
What is the InChIKey of 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile?
The InChIKey is IUTADGKYXNURKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-12(2)14-7-5-6-8-15(14)16(13(10-18)11-19)9-17(20-3)21-4/h5-9,12H,1-4H3.
What are the key properties of 2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile?
2-[3,3-bis(methylsulfanyl)-1-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile has a molecular weight of 314.48 g/mol, XLogP of 5.18, 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-(2-propan-2-ylphenyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 5231860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).