(5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one

C17H18OS2 — CID 849439

IUPAC(5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one
SMILESCc1cccc(/C=C2\CCC(=C3SCCCS3)C2=O)c1
InChIInChI=1S/C17H18OS2/c1-12-4-2-5-13(10-12)11-14-6-7-15(16(14)18)17-19-8-3-9-20-17/h2,4-5,10-11H,3,6-9H2,1H3/b14-11+
InChIKeyPDXBLLPOKFMNIM-SDNWHVSQSA-N
MW302.46 g/mol
LogP4.82
Rot. Bonds1

About (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one

(5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one (PubChem CID 849439) has the molecular formula C17H18OS2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one
PubChem CID849439
Molecular FormulaC17H18OS2
Molecular Weight302.46 g/mol
Exact Mass302.08
IUPAC Name(5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one
SMILESCc1cccc(/C=C2\CCC(=C3SCCCS3)C2=O)c1
InChIInChI=1S/C17H18OS2/c1-12-4-2-5-13(10-12)11-14-6-7-15(16(14)18)17-19-8-3-9-20-17/h2,4-5,10-11H,3,6-9H2,1H3/b14-11+
InChIKeyPDXBLLPOKFMNIM-SDNWHVSQSA-N
XLogP4.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one (CID 849439) is (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one is Cc1cccc(/C=C2\CCC(=C3SCCCS3)C2=O)c1.
What is the InChIKey of (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one?
The InChIKey is PDXBLLPOKFMNIM-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H18OS2/c1-12-4-2-5-13(10-12)11-14-6-7-15(16(14)18)17-19-8-3-9-20-17/h2,4-5,10-11H,3,6-9H2,1H3/b14-11+.
What are the key properties of (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one?
(5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one has a molecular weight of 302.46 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(1,3-dithian-2-ylidene)-5-[(3-methylphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 849439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).