S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate

C14H17NOS — CID 140676617

IUPACS-phenyl (E)-3-piperidin-1-ylprop-2-enethioate
SMILESO=C(/C=C/N1CCCCC1)Sc1ccccc1
InChIInChI=1S/C14H17NOS/c16-14(17-13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-9,12H,2,5-6,10-11H2/b12-9+
InChIKeyZLBJNRQDXZMPNT-FMIVXFBMSA-N
MW247.36 g/mol
LogP3.30
Rot. Bonds3

About S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate

S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate (PubChem CID 140676617) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate.

Molecular Properties

Compound NameS-phenyl (E)-3-piperidin-1-ylprop-2-enethioate
PubChem CID140676617
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC NameS-phenyl (E)-3-piperidin-1-ylprop-2-enethioate
SMILESO=C(/C=C/N1CCCCC1)Sc1ccccc1
InChIInChI=1S/C14H17NOS/c16-14(17-13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-9,12H,2,5-6,10-11H2/b12-9+
InChIKeyZLBJNRQDXZMPNT-FMIVXFBMSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate?
The IUPAC name of S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate (CID 140676617) is S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate.
What is the SMILES notation for S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate?
The canonical SMILES for S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate is O=C(/C=C/N1CCCCC1)Sc1ccccc1.
What is the InChIKey of S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate?
The InChIKey is ZLBJNRQDXZMPNT-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H17NOS/c16-14(17-13-7-3-1-4-8-13)9-12-15-10-5-2-6-11-15/h1,3-4,7-9,12H,2,5-6,10-11H2/b12-9+.
What are the key properties of S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate?
S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate has a molecular weight of 247.36 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E)-3-piperidin-1-ylprop-2-enethioate is sourced from PubChem (CID 140676617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).