(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'}

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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).