S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate

C17H16O2S — CID 102177290

IUPACS-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate
SMILESO=C(CC(O)/C=C/c1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H16O2S/c18-15(12-11-14-7-3-1-4-8-14)13-17(19)20-16-9-5-2-6-10-16/h1-12,15,18H,13H2/b12-11+
InChIKeyPDNSCUIMVQOXGU-VAWYXSNFSA-N
MW284.38 g/mol
LogP3.77
Rot. Bonds5

About S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate

S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate (PubChem CID 102177290) has the molecular formula C17H16O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate.

Molecular Properties

Compound NameS-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate
PubChem CID102177290
Molecular FormulaC17H16O2S
Molecular Weight284.38 g/mol
Exact Mass284.09
IUPAC NameS-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate
SMILESO=C(CC(O)/C=C/c1ccccc1)Sc1ccccc1
InChIInChI=1S/C17H16O2S/c18-15(12-11-14-7-3-1-4-8-14)13-17(19)20-16-9-5-2-6-10-16/h1-12,15,18H,13H2/b12-11+
InChIKeyPDNSCUIMVQOXGU-VAWYXSNFSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate?
The IUPAC name of S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate (CID 102177290) is S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate.
What is the SMILES notation for S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate?
The canonical SMILES for S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate is O=C(CC(O)/C=C/c1ccccc1)Sc1ccccc1.
What is the InChIKey of S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate?
The InChIKey is PDNSCUIMVQOXGU-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H16O2S/c18-15(12-11-14-7-3-1-4-8-14)13-17(19)20-16-9-5-2-6-10-16/h1-12,15,18H,13H2/b12-11+.
What are the key properties of S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate?
S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate has a molecular weight of 284.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E)-3-hydroxy-5-phenylpent-4-enethioate is sourced from PubChem (CID 102177290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).