(5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one

C13H10O3S — CID 135570603

IUPAC(5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C/c2ccccc2)SC1=O
InChIInChI=1S/C13H10O3S/c1-8(14)11-12(15)10(17-13(11)16)7-9-5-3-2-4-6-9/h2-7,15H,1H3/b10-7-
InChIKeySPAMMRDCGWMTRI-YFHOEESVSA-N
MW246.29 g/mol
LogP2.70
Rot. Bonds2

About (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one

(5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one (PubChem CID 135570603) has the molecular formula C13H10O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one.

Molecular Properties

Compound Name(5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one
PubChem CID135570603
Molecular FormulaC13H10O3S
Molecular Weight246.29 g/mol
Exact Mass246.04
IUPAC Name(5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one
SMILESCC(=O)C1=C(O)/C(=C/c2ccccc2)SC1=O
InChIInChI=1S/C13H10O3S/c1-8(14)11-12(15)10(17-13(11)16)7-9-5-3-2-4-6-9/h2-7,15H,1H3/b10-7-
InChIKeySPAMMRDCGWMTRI-YFHOEESVSA-N
XLogP2.70
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-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

Related Compounds

Ici 47776
CID 135570597
2(5H)-Thiophenone, 4-hydroxy-3,5-dimethyl-5-(phenylmethyl)-
CID 135406880
3-Benzyl-2-hydroxy-6-methyl-4H-thiopyran-4-one
CID 209655
4-benzyl-3-hydroxy-2-methyl-2H-thiophen-5-one
CID 135964438
Coruscanone B
CID 6479696
5-[(E)-cinnamyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one
CID 135411029
2(3H)-Thiophenone, 3-(phenylmethylene)-5-propyl-
CID 6450594
2(5H)-Thiophenone, 3-acetyl-5-(o-chlorobenzylidene)-4-hydroxy-
CID 135570605
2(5H)-Thiophenone, 3-acetyl-5-(p-chlorobenzylidene)-4-hydroxy-
CID 135570606
2(5H)-Thiophenone, 3-acetyl-5-(p-bromobenzylidene)-4-hydroxy-
CID 135570609
2(5H)-Thiophenone, 3-acetyl-4-hydroxy-5-(2,3,4,5,6-pentafluorobenzylidene)-
CID 135570610
3-(Benzylsulfanyl)pentane-2,4-dione
CID 75454473

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one?
The IUPAC name of (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one (CID 135570603) is (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one.
What is the SMILES notation for (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one?
The canonical SMILES for (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one is CC(=O)C1=C(O)/C(=C/c2ccccc2)SC1=O.
What is the InChIKey of (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one?
The InChIKey is SPAMMRDCGWMTRI-YFHOEESVSA-N. The full InChI is InChI=1S/C13H10O3S/c1-8(14)11-12(15)10(17-13(11)16)7-9-5-3-2-4-6-9/h2-7,15H,1H3/b10-7-.
What are the key properties of (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one?
(5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one has a molecular weight of 246.29 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-acetyl-5-benzylidene-4-hydroxythiophen-2-one is sourced from PubChem (CID 135570603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).