(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one

C19H20OS — CID 162807530

IUPAC(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one
SMILESC=CC(=O)[C@@H](c1ccccc1)[C@H](SCC)c1ccccc1
InChIInChI=1S/C19H20OS/c1-3-17(20)18(15-11-7-5-8-12-15)19(21-4-2)16-13-9-6-10-14-16/h3,5-14,18-19H,1,4H2,2H3/t18-,19-/m1/s1
InChIKeyRBKVOBOOZSJBOJ-RTBURBONSA-N
MW296.44 g/mol
LogP5.02
Rot. Bonds7

About (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one

(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one (PubChem CID 162807530) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one.

Molecular Properties

Compound Name(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one
PubChem CID162807530
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one
SMILESC=CC(=O)[C@@H](c1ccccc1)[C@H](SCC)c1ccccc1
InChIInChI=1S/C19H20OS/c1-3-17(20)18(15-11-7-5-8-12-15)19(21-4-2)16-13-9-6-10-14-16/h3,5-14,18-19H,1,4H2,2H3/t18-,19-/m1/s1
InChIKeyRBKVOBOOZSJBOJ-RTBURBONSA-N
XLogP5.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-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

3-ethylsulfanyl-2-(methylamino)-3-phenylpropanoic acid
CID 153389510
2-ethylsulfanyl-1,2-diphenylethanol
CID 11242365
sulfanyl 2-amino-3-ethylsulfanyl-3-phenylpropanoate
CID 153389530
4-ethenyl-3-phenyldodecan-2-one
CID 102429181
4-methyl-5-phenylpent-1-en-3-one
CID 21353103
2-[ethylsulfanyl(phenyl)methyl]propanedinitrile
CID 12663218
ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
CID 102006743
(3,6-dimethylidene-5-phenylocta-1,7-dien-4-yl)benzene
CID 144915065
3-aminopropyl-diethyl-(2-oxo-1-phenylbut-3-enyl)azanium
CID 157130459
(E)-1,1-diphenylhex-3-en-2-one
CID 67801120
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
lithium (2S)-2-phenyl-2-prop-2-enylsulfanylacetate
CID 67041651

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one?
The IUPAC name of (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one (CID 162807530) is (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one.
What is the SMILES notation for (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one?
The canonical SMILES for (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one is C=CC(=O)[C@@H](c1ccccc1)[C@H](SCC)c1ccccc1.
What is the InChIKey of (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one?
The InChIKey is RBKVOBOOZSJBOJ-RTBURBONSA-N. The full InChI is InChI=1S/C19H20OS/c1-3-17(20)18(15-11-7-5-8-12-15)19(21-4-2)16-13-9-6-10-14-16/h3,5-14,18-19H,1,4H2,2H3/t18-,19-/m1/s1.
What are the key properties of (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one?
(4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one has a molecular weight of 296.44 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-ethylsulfanyl-4,5-diphenylpent-1-en-3-one is sourced from PubChem (CID 162807530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).