(Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one

C13H11ClOS2 — CID 5351405

IUPAC(Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one
SMILESO=C(C=C1SCCS1)/C=C\c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClOS2/c14-11-4-1-10(2-5-11)3-6-12(15)9-13-16-7-8-17-13/h1-6,9H,7-8H2/b6-3-
InChIKeyKRLVHPDIDCYCJD-UTCJRWHESA-N
MW282.82 g/mol
LogP4.24
Rot. Bonds3

About (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one

(Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one (PubChem CID 5351405) has the molecular formula C13H11ClOS2 and a molecular weight of 282.82 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one
PubChem CID5351405
Molecular FormulaC13H11ClOS2
Molecular Weight282.82 g/mol
Exact Mass281.99
IUPAC Name(Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one
SMILESO=C(C=C1SCCS1)/C=C\c1ccc(Cl)cc1
InChIInChI=1S/C13H11ClOS2/c14-11-4-1-10(2-5-11)3-6-12(15)9-13-16-7-8-17-13/h1-6,9H,7-8H2/b6-3-
InChIKeyKRLVHPDIDCYCJD-UTCJRWHESA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-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 (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one?
The IUPAC name of (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one (CID 5351405) is (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one?
The canonical SMILES for (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one is O=C(C=C1SCCS1)/C=C\c1ccc(Cl)cc1.
What is the InChIKey of (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one?
The InChIKey is KRLVHPDIDCYCJD-UTCJRWHESA-N. The full InChI is InChI=1S/C13H11ClOS2/c14-11-4-1-10(2-5-11)3-6-12(15)9-13-16-7-8-17-13/h1-6,9H,7-8H2/b6-3-.
What are the key properties of (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one?
(Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one has a molecular weight of 282.82 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenyl)-1-(1,3-dithiolan-2-ylidene)but-3-en-2-one is sourced from PubChem (CID 5351405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).