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

C26H36O6S4 — CID 59283304

IUPACS-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate
SMILESCC(=O)SCC(CSC(C)=O)CC1(CC(CSC(C)=O)CSC(C)=O)COC(c2ccccc2)OC1
InChIInChI=1S/C26H36O6S4/c1-18(27)33-12-22(13-34-19(2)28)10-26(11-23(14-35-20(3)29)15-36-21(4)30)16-31-25(32-17-26)24-8-6-5-7-9-24/h5-9,22-23,25H,10-17H2,1-4H3
InChIKeyYWUMLHMYEXIWEL-UHFFFAOYSA-N
MW572.84 g/mol
LogP5.85
Rot. Bonds13

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

S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate (PubChem CID 59283304) has the molecular formula C26H36O6S4 and a molecular weight of 572.84 g/mol. Its IUPAC name is S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate
PubChem CID59283304
Molecular FormulaC26H36O6S4
Molecular Weight572.84 g/mol
Exact Mass572.14
IUPAC NameS-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate
SMILESCC(=O)SCC(CSC(C)=O)CC1(CC(CSC(C)=O)CSC(C)=O)COC(c2ccccc2)OC1
InChIInChI=1S/C26H36O6S4/c1-18(27)33-12-22(13-34-19(2)28)10-26(11-23(14-35-20(3)29)15-36-21(4)30)16-31-25(32-17-26)24-8-6-5-7-9-24/h5-9,22-23,25H,10-17H2,1-4H3
InChIKeyYWUMLHMYEXIWEL-UHFFFAOYSA-N
XLogP5.85
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2,3-bis[(5-methyl-2-phenyl-1,3-dioxane-5-carbonyl)oxy]butanedioate
CID 123154581
5,5-bis(methoxymethyl)-2-phenyl-1,3-dioxane
CID 12721367
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
5,5-bis(ethoxymethyl)-2-phenyl-1,3-dioxane
CID 12857507
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259
ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane
CID 142452502
[5-(nitrosomethyl)-2-(4-phenylphenyl)-1,3-dioxan-5-yl]methanol
CID 88892812
bis(3-methylbutyl) 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
CID 2802917
5-(dimethoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 11207486
S-butyl 4-(5,5-diethyl-1,3-dioxan-2-yl)benzenecarbothioate;ethane
CID 144579884
(1R,7R)-4-phenyl-3,5-dioxabicyclo[5.1.0]octane-1-carboxamide
CID 140666593

Frequently Asked Questions

What is the IUPAC name of S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate?
The IUPAC name of S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate (CID 59283304) is S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate.
What is the SMILES notation for S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate?
The canonical SMILES for S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate is CC(=O)SCC(CSC(C)=O)CC1(CC(CSC(C)=O)CSC(C)=O)COC(c2ccccc2)OC1.
What is the InChIKey of S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate?
The InChIKey is YWUMLHMYEXIWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6S4/c1-18(27)33-12-22(13-34-19(2)28)10-26(11-23(14-35-20(3)29)15-36-21(4)30)16-31-25(32-17-26)24-8-6-5-7-9-24/h5-9,22-23,25H,10-17H2,1-4H3.
What are the key properties of S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate?
S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate has a molecular weight of 572.84 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate is sourced from PubChem (CID 59283304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).