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

C18H18OS2 — CID 78146457

IUPAC2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
SMILESO=C1C(=CC=Cc2ccccc2)CCC1=C1SCCCS1
InChIInChI=1S/C18H18OS2/c19-17-15(9-4-8-14-6-2-1-3-7-14)10-11-16(17)18-20-12-5-13-21-18/h1-4,6-9H,5,10-13H2
InChIKeyKWBQJNTZNQPXIW-UHFFFAOYSA-N
MW314.47 g/mol
LogP5.07
Rot. Bonds2

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

2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one (PubChem CID 78146457) has the molecular formula C18H18OS2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one.

Molecular Properties

Compound Name2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
PubChem CID78146457
Molecular FormulaC18H18OS2
Molecular Weight314.47 g/mol
Exact Mass314.08
IUPAC Name2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one
SMILESO=C1C(=CC=Cc2ccccc2)CCC1=C1SCCCS1
InChIInChI=1S/C18H18OS2/c19-17-15(9-4-8-14-6-2-1-3-7-14)10-11-16(17)18-20-12-5-13-21-18/h1-4,6-9H,5,10-13H2
InChIKeyKWBQJNTZNQPXIW-UHFFFAOYSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.07
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 2-cinnamylidene-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

Related Compounds

2,5-dicinnamylidenecyclopentan-1-one
CID 2806566
(2Z,5E)-2,5-bis[(Z)-3-phenylprop-2-enylidene]cyclopentan-1-one
CID 42545090
(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
CID 92533937
2-[(E)-3-phenylprop-2-enylidene]-1,3-dithiolane
CID 12676372
[(E)-3-cyclohexylideneprop-1-enyl]benzene
CID 10878135
(5Z)-2-(1,3-dithiolan-2-ylidene)-5-(furan-2-ylmethylidene)cyclopentan-1-one
CID 821633
(2E,6E)-2,6-bis[(E)-3-(4-aminophenyl)prop-2-enylidene]cyclohexan-1-one
CID 144552315
(NZ)-N-[(2Z)-2-[(E)-3-phenylprop-2-enylidene]cyclohexylidene]hydroxylamine
CID 6376016
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
CID 11983786
2-cinnamylidene-6-(2,2,2-trifluoroacetyl)cyclohexan-1-one
CID 2760402

Frequently Asked Questions

What is the IUPAC name of 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one?
The IUPAC name of 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one (CID 78146457) is 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one.
What is the SMILES notation for 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one?
The canonical SMILES for 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one is O=C1C(=CC=Cc2ccccc2)CCC1=C1SCCCS1.
What is the InChIKey of 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one?
The InChIKey is KWBQJNTZNQPXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS2/c19-17-15(9-4-8-14-6-2-1-3-7-14)10-11-16(17)18-20-12-5-13-21-18/h1-4,6-9H,5,10-13H2.
What are the key properties of 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one?
2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cinnamylidene-5-(1,3-dithian-2-ylidene)cyclopentan-1-one is sourced from PubChem (CID 78146457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).