2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile

C14H16N2S — CID 101046552

IUPAC2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC(=C2CCSCC2)CC1
InChIInChI=1S/C14H16N2S/c15-9-14(10-16)12-3-1-11(2-4-12)13-5-7-17-8-6-13/h1-8H2
InChIKeyWPICTKSJOZIBPI-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.73
Rot. Bonds

About 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile

2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile (PubChem CID 101046552) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile
PubChem CID101046552
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile
SMILESN#CC(C#N)=C1CCC(=C2CCSCC2)CC1
InChIInChI=1S/C14H16N2S/c15-9-14(10-16)12-3-1-11(2-4-12)13-5-7-17-8-6-13/h1-8H2
InChIKeyWPICTKSJOZIBPI-UHFFFAOYSA-N
XLogP3.73
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile?
The IUPAC name of 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile (CID 101046552) is 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile?
The canonical SMILES for 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile is N#CC(C#N)=C1CCC(=C2CCSCC2)CC1.
What is the InChIKey of 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile?
The InChIKey is WPICTKSJOZIBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c15-9-14(10-16)12-3-1-11(2-4-12)13-5-7-17-8-6-13/h1-8H2.
What are the key properties of 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile?
2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile has a molecular weight of 244.36 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-ylidene)cyclohexylidene]propanedinitrile is sourced from PubChem (CID 101046552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).