2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one

C19H15ClO2S2 — CID 2820696

IUPAC2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one
SMILESO=C1C=C(SCC(=O)c2ccccc2)SC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H15ClO2S2/c20-15-8-6-14(7-9-15)18-10-16(21)11-19(24-18)23-12-17(22)13-4-2-1-3-5-13/h1-9,11,18H,10,12H2
InChIKeyHRCGRIXGOJSKBC-UHFFFAOYSA-N
MW374.91 g/mol
LogP5.54
Rot. Bonds5

About 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one

2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one (PubChem CID 2820696) has the molecular formula C19H15ClO2S2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one
PubChem CID2820696
Molecular FormulaC19H15ClO2S2
Molecular Weight374.91 g/mol
Exact Mass374.02
IUPAC Name2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one
SMILESO=C1C=C(SCC(=O)c2ccccc2)SC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H15ClO2S2/c20-15-8-6-14(7-9-15)18-10-16(21)11-19(24-18)23-12-17(22)13-4-2-1-3-5-13/h1-9,11,18H,10,12H2
InChIKeyHRCGRIXGOJSKBC-UHFFFAOYSA-N
XLogP5.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.91
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-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 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one?
The IUPAC name of 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one (CID 2820696) is 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one is O=C1C=C(SCC(=O)c2ccccc2)SC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one?
The InChIKey is HRCGRIXGOJSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO2S2/c20-15-8-6-14(7-9-15)18-10-16(21)11-19(24-18)23-12-17(22)13-4-2-1-3-5-13/h1-9,11,18H,10,12H2.
What are the key properties of 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one?
2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one has a molecular weight of 374.91 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-phenacylsulfanyl-2,3-dihydrothiopyran-4-one is sourced from PubChem (CID 2820696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).