(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one

C18H18O2S — CID 7059687

IUPAC(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one
SMILESCC(=O)/C(=C(/C)O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-13(19)17(14(2)20)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,18-19H,1-2H3/b17-13+/t18-/m1/s1
InChIKeyMYYYQTMTZURJSH-VJSYINPZSA-N
MW298.41 g/mol
LogP4.94
Rot. Bonds5

About (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one

(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one (PubChem CID 7059687) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one
PubChem CID7059687
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one
SMILESCC(=O)/C(=C(/C)O)[C@H](Sc1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2S/c1-13(19)17(14(2)20)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,18-19H,1-2H3/b17-13+/t18-/m1/s1
InChIKeyMYYYQTMTZURJSH-VJSYINPZSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
S-phenyl 2-phenyl-2-phenylsulfanylethanethioate
CID 12597831
(2R)-N-methyl-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821073
N-methyl-2-phenyl-2-phenylsulfanyl-N-propan-2-ylacetamide
CID 78844000
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
2-(3-methylphenyl)-2-phenylsulfanylacetate
CID 57374541
N-(3-acetamidophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904304
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenyl-2-phenylsulfanylethanone
CID 75864681
N,N-bis(2-methylpropyl)-2-phenyl-2-phenylsulfanylacetamide
CID 5102974
2-phenyl-2-phenylsulfanyl-N,N-dipropylacetamide
CID 3702485
N-[2-(methylamino)propyl]-2-phenyl-2-phenylsulfanylacetamide;hydrochloride
CID 120831508

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one?
The IUPAC name of (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one (CID 7059687) is (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one.
What is the SMILES notation for (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one?
The canonical SMILES for (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one is CC(=O)/C(=C(/C)O)[C@H](Sc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one?
The InChIKey is MYYYQTMTZURJSH-VJSYINPZSA-N. The full InChI is InChI=1S/C18H18O2S/c1-13(19)17(14(2)20)18(15-9-5-3-6-10-15)21-16-11-7-4-8-12-16/h3-12,18-19H,1-2H3/b17-13+/t18-/m1/s1.
What are the key properties of (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one?
(E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one has a molecular weight of 298.41 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-3-[(R)-phenyl(phenylsulfanyl)methyl]pent-3-en-2-one is sourced from PubChem (CID 7059687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).