S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate

C14H16O3S — CID 169457915

IUPACS-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccccc1C1OCCO1
InChIInChI=1S/C14H16O3S/c1-11(15)18-10-4-6-12-5-2-3-7-13(12)14-16-8-9-17-14/h2-7,14H,8-10H2,1H3
InChIKeyBOSWDMFDVKYGES-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.02
Rot. Bonds4

About S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate

S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169457915) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169457915
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC NameS-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccccc1C1OCCO1
InChIInChI=1S/C14H16O3S/c1-11(15)18-10-4-6-12-5-2-3-7-13(12)14-16-8-9-17-14/h2-7,14H,8-10H2,1H3
InChIKeyBOSWDMFDVKYGES-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate (CID 169457915) is S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccccc1C1OCCO1.
What is the InChIKey of S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is BOSWDMFDVKYGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-11(15)18-10-4-6-12-5-2-3-7-13(12)14-16-8-9-17-14/h2-7,14H,8-10H2,1H3.
What are the key properties of S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 264.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).