(2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one

C16H16OS2 — CID 2470426

IUPAC(2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
SMILESO=C1C(=C2SCCCS2)CC/C1=C\c1ccccc1
InChIInChI=1S/C16H16OS2/c17-15-13(11-12-5-2-1-3-6-12)7-8-14(15)16-18-9-4-10-19-16/h1-3,5-6,11H,4,7-10H2/b13-11+
InChIKeyBNFFDBNDYBIIQW-ACCUITESSA-N
MW288.44 g/mol
LogP4.51
Rot. Bonds1

About (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one

(2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one (PubChem CID 2470426) has the molecular formula C16H16OS2 and a molecular weight of 288.44 g/mol. Its IUPAC name is (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
PubChem CID2470426
Molecular FormulaC16H16OS2
Molecular Weight288.44 g/mol
Exact Mass288.06
IUPAC Name(2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
SMILESO=C1C(=C2SCCCS2)CC/C1=C\c1ccccc1
InChIInChI=1S/C16H16OS2/c17-15-13(11-12-5-2-1-3-6-12)7-8-14(15)16-18-9-4-10-19-16/h1-3,5-6,11H,4,7-10H2/b13-11+
InChIKeyBNFFDBNDYBIIQW-ACCUITESSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.51
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'}

Analyze (2E)-2-benzylidene-5-(1,3-dithian-2-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 (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one?
The IUPAC name of (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one (CID 2470426) is (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one.
What is the SMILES notation for (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one?
The canonical SMILES for (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one is O=C1C(=C2SCCCS2)CC/C1=C\c1ccccc1.
What is the InChIKey of (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one?
The InChIKey is BNFFDBNDYBIIQW-ACCUITESSA-N. The full InChI is InChI=1S/C16H16OS2/c17-15-13(11-12-5-2-1-3-6-12)7-8-14(15)16-18-9-4-10-19-16/h1-3,5-6,11H,4,7-10H2/b13-11+.
What are the key properties of (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one?
(2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one has a molecular weight of 288.44 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one is sourced from PubChem (CID 2470426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).