2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile

C16H10N4S — CID 4252208

IUPAC2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile
SMILESCSC(CC(=C(C#N)C#N)c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C16H10N4S/c1-21-16(14(10-19)11-20)7-15(13(8-17)9-18)12-5-3-2-4-6-12/h2-6H,7H2,1H3
InChIKeyVDTXZMKNFLWECL-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.54
Rot. Bonds4

About 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile

2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile (PubChem CID 4252208) has the molecular formula C16H10N4S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile
PubChem CID4252208
Molecular FormulaC16H10N4S
Molecular Weight290.35 g/mol
Exact Mass290.06
IUPAC Name2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile
SMILESCSC(CC(=C(C#N)C#N)c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C16H10N4S/c1-21-16(14(10-19)11-20)7-15(13(8-17)9-18)12-5-3-2-4-6-12/h2-6H,7H2,1H3
InChIKeyVDTXZMKNFLWECL-UHFFFAOYSA-N
XLogP3.54
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile?
The IUPAC name of 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile (CID 4252208) is 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile is CSC(CC(=C(C#N)C#N)c1ccccc1)=C(C#N)C#N.
What is the InChIKey of 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile?
The InChIKey is VDTXZMKNFLWECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4S/c1-21-16(14(10-19)11-20)7-15(13(8-17)9-18)12-5-3-2-4-6-12/h2-6H,7H2,1H3.
What are the key properties of 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile?
2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile has a molecular weight of 290.35 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-phenylpenta-1,4-diene-1,1,5,5-tetracarbonitrile is sourced from PubChem (CID 4252208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).