S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate

C13H13NOS — CID 169458306

IUPACS-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccccc1CC#N
InChIInChI=1S/C13H13NOS/c1-11(15)16-10-4-7-12-5-2-3-6-13(12)8-9-14/h2-7H,8,10H2,1H3
InChIKeyAKTDGVRMQRUVHO-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.05
Rot. Bonds4

About S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate

S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169458306) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169458306
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC NameS-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccccc1CC#N
InChIInChI=1S/C13H13NOS/c1-11(15)16-10-4-7-12-5-2-3-6-13(12)8-9-14/h2-7H,8,10H2,1H3
InChIKeyAKTDGVRMQRUVHO-UHFFFAOYSA-N
XLogP3.05
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
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-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate (CID 169458306) is S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccccc1CC#N.
What is the InChIKey of S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is AKTDGVRMQRUVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-11(15)16-10-4-7-12-5-2-3-6-13(12)8-9-14/h2-7H,8,10H2,1H3.
What are the key properties of S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 231.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).