S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate

C14H18O3S — CID 538834

IUPACS-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate
SMILESCC(=O)SCCC1CCOC(c2ccccc2)O1
InChIInChI=1S/C14H18O3S/c1-11(15)18-10-8-13-7-9-16-14(17-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyFSSLRAFEKBDSBS-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.16
Rot. Bonds4

About S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate

S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate (PubChem CID 538834) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate
PubChem CID538834
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC NameS-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate
SMILESCC(=O)SCCC1CCOC(c2ccccc2)O1
InChIInChI=1S/C14H18O3S/c1-11(15)18-10-8-13-7-9-16-14(17-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3
InChIKeyFSSLRAFEKBDSBS-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.16
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-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate (CID 538834) is S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate is CC(=O)SCCC1CCOC(c2ccccc2)O1.
What is the InChIKey of S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate?
The InChIKey is FSSLRAFEKBDSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(15)18-10-8-13-7-9-16-14(17-13)12-5-3-2-4-6-12/h2-6,13-14H,7-10H2,1H3.
What are the key properties of S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate?
S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate has a molecular weight of 266.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl] ethanethioate is sourced from PubChem (CID 538834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).