(2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one

C15H14OS2 — CID 165344723

IUPAC(2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one
SMILESCc1ccc(C2=C/C(=C3\CCCC3=O)SS2)cc1
InChIInChI=1S/C15H14OS2/c1-10-5-7-11(8-6-10)14-9-15(18-17-14)12-3-2-4-13(12)16/h5-9H,2-4H2,1H3/b15-12-
InChIKeyJAIVOYJNYKLUCY-QINSGFPZSA-N
MW274.41 g/mol
LogP4.74
Rot. Bonds1

About (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one

(2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one (PubChem CID 165344723) has the molecular formula C15H14OS2 and a molecular weight of 274.41 g/mol. Its IUPAC name is (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one
PubChem CID165344723
Molecular FormulaC15H14OS2
Molecular Weight274.41 g/mol
Exact Mass274.05
IUPAC Name(2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one
SMILESCc1ccc(C2=C/C(=C3\CCCC3=O)SS2)cc1
InChIInChI=1S/C15H14OS2/c1-10-5-7-11(8-6-10)14-9-15(18-17-14)12-3-2-4-13(12)16/h5-9H,2-4H2,1H3/b15-12-
InChIKeyJAIVOYJNYKLUCY-QINSGFPZSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one?
The IUPAC name of (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one (CID 165344723) is (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one.
What is the SMILES notation for (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one?
The canonical SMILES for (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one is Cc1ccc(C2=C/C(=C3\CCCC3=O)SS2)cc1.
What is the InChIKey of (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one?
The InChIKey is JAIVOYJNYKLUCY-QINSGFPZSA-N. The full InChI is InChI=1S/C15H14OS2/c1-10-5-7-11(8-6-10)14-9-15(18-17-14)12-3-2-4-13(12)16/h5-9H,2-4H2,1H3/b15-12-.
What are the key properties of (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one?
(2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one has a molecular weight of 274.41 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-(4-methylphenyl)dithiol-3-ylidene]cyclopentan-1-one is sourced from PubChem (CID 165344723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).