S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate

C11H16O4S4 — CID 23596792

IUPACS-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
SMILESCC(=O)SC(CC(SC(C)=O)SC(C)=O)SC(C)=O
InChIInChI=1S/C11H16O4S4/c1-6(12)16-10(17-7(2)13)5-11(18-8(3)14)19-9(4)15/h10-11H,5H2,1-4H3
InChIKeyARSBWPQJZMYLCA-UHFFFAOYSA-N
MW340.51 g/mol
LogP3.15
Rot. Bonds6

About S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate

S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate (PubChem CID 23596792) has the molecular formula C11H16O4S4 and a molecular weight of 340.51 g/mol. Its IUPAC name is S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
PubChem CID23596792
Molecular FormulaC11H16O4S4
Molecular Weight340.51 g/mol
Exact Mass339.99
IUPAC NameS-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate
SMILESCC(=O)SC(CC(SC(C)=O)SC(C)=O)SC(C)=O
InChIInChI=1S/C11H16O4S4/c1-6(12)16-10(17-7(2)13)5-11(18-8(3)14)19-9(4)15/h10-11H,5H2,1-4H3
InChIKeyARSBWPQJZMYLCA-UHFFFAOYSA-N
XLogP3.15
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

bis(acetylsulfanyl)methyl-tributylphosphanium
CID 10573102
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
2-acetylsulfanyl-3-aminopropanoic acid
CID 174787326
1-acetylsulfanylethyl(dimethyl)azanium
CID 173300468
1,1-dichloropropan-2-one;1,1,3-trichloropropan-2-one
CID 174888345
S-[1-(diethylamino)propyl] ethanethioate
CID 87132409
(2S)-2,3-bis(acetylsulfanyl)propanoic acid
CID 57122350
dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
S-pentadecan-7-yl ethanethioate
CID 171608325
S-heptan-3-yl ethanethioate
CID 135010806
3-acetylsulfanylbutanoylphosphonic acid
CID 18944917
S-(6-methylhept-5-en-2-yl) ethanethioate
CID 10559479

Frequently Asked Questions

What is the IUPAC name of S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate?
The IUPAC name of S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate (CID 23596792) is S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate.
What is the SMILES notation for S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate?
The canonical SMILES for S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate is CC(=O)SC(CC(SC(C)=O)SC(C)=O)SC(C)=O.
What is the InChIKey of S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate?
The InChIKey is ARSBWPQJZMYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S4/c1-6(12)16-10(17-7(2)13)5-11(18-8(3)14)19-9(4)15/h10-11H,5H2,1-4H3.
What are the key properties of S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate?
S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate has a molecular weight of 340.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1,3,3-tris(acetylsulfanyl)propyl] ethanethioate is sourced from PubChem (CID 23596792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).