S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate

C16H20O4S2 — CID 59283264

IUPACS-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate
SMILESCC(=O)SCC1(CSC(C)=O)COC(c2ccccc2)OC1
InChIInChI=1S/C16H20O4S2/c1-12(17)21-10-16(11-22-13(2)18)8-19-15(20-9-16)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3
InChIKeyHEDSODSXOAYISA-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.28
Rot. Bonds5

About S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate

S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate (PubChem CID 59283264) has the molecular formula C16H20O4S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate
PubChem CID59283264
Molecular FormulaC16H20O4S2
Molecular Weight340.47 g/mol
Exact Mass340.08
IUPAC NameS-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate
SMILESCC(=O)SCC1(CSC(C)=O)COC(c2ccccc2)OC1
InChIInChI=1S/C16H20O4S2/c1-12(17)21-10-16(11-22-13(2)18)8-19-15(20-9-16)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3
InChIKeyHEDSODSXOAYISA-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate (CID 59283264) is S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate is CC(=O)SCC1(CSC(C)=O)COC(c2ccccc2)OC1.
What is the InChIKey of S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate?
The InChIKey is HEDSODSXOAYISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S2/c1-12(17)21-10-16(11-22-13(2)18)8-19-15(20-9-16)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3.
What are the key properties of S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate?
S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate has a molecular weight of 340.47 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(acetylsulfanylmethyl)-2-phenyl-1,3-dioxan-5-yl]methyl] ethanethioate is sourced from PubChem (CID 59283264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).