methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate

C16H23NO5S — CID 118567714

IUPACmethyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate
SMILESCOC(=O)C(SC(C)=O)C(C)(C)CC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C16H23NO5S/c1-10(18)23-13(14(21)22-6)15(2,3)9-16(4,5)17-11(19)7-8-12(17)20/h7-8,13H,9H2,1-6H3
InChIKeyQNUZZUGQYIKESE-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.93
Rot. Bonds6

About methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate

methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate (PubChem CID 118567714) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate.

Molecular Properties

Compound Namemethyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate
PubChem CID118567714
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate
SMILESCOC(=O)C(SC(C)=O)C(C)(C)CC(C)(C)N1C(=O)C=CC1=O
InChIInChI=1S/C16H23NO5S/c1-10(18)23-13(14(21)22-6)15(2,3)9-16(4,5)17-11(19)7-8-12(17)20/h7-8,13H,9H2,1-6H3
InChIKeyQNUZZUGQYIKESE-UHFFFAOYSA-N
XLogP1.93
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate?
The IUPAC name of methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate (CID 118567714) is methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate.
What is the SMILES notation for methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate?
The canonical SMILES for methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate is COC(=O)C(SC(C)=O)C(C)(C)CC(C)(C)N1C(=O)C=CC1=O.
What is the InChIKey of methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate?
The InChIKey is QNUZZUGQYIKESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-10(18)23-13(14(21)22-6)15(2,3)9-16(4,5)17-11(19)7-8-12(17)20/h7-8,13H,9H2,1-6H3.
What are the key properties of methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate?
methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate has a molecular weight of 341.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylsulfanyl-5-(2,5-dioxopyrrol-1-yl)-3,3,5-trimethylhexanoate is sourced from PubChem (CID 118567714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).