(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate

C22H37NO5S — CID 89263490

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate
SMILESCCCCCCCCCCCCCCC(SC(C)=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H37NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29-18(2)24)22(27)28-23-20(25)16-17-21(23)26/h19H,3-17H2,1-2H3
InChIKeyXJPLLSSCMAVKKJ-UHFFFAOYSA-N
MW427.61 g/mol
LogP5.33
Rot. Bonds16

About (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate

(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate (PubChem CID 89263490) has the molecular formula C22H37NO5S and a molecular weight of 427.61 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate
PubChem CID89263490
Molecular FormulaC22H37NO5S
Molecular Weight427.61 g/mol
Exact Mass427.24
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate
SMILESCCCCCCCCCCCCCCC(SC(C)=O)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C22H37NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29-18(2)24)22(27)28-23-20(25)16-17-21(23)26/h19H,3-17H2,1-2H3
InChIKeyXJPLLSSCMAVKKJ-UHFFFAOYSA-N
XLogP5.33
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2-acetyloxyhexadecanoate
CID 72989073
(2,5-dioxopyrrolidin-1-yl) 2-propylheptanoate
CID 166769145
(2,5-dioxopyrrolidin-1-yl) 2-methylpentanoate
CID 11206648
(2,5-dioxopyrrolidin-1-yl) 2-propylhexanoate
CID 134214303
(2,5-dioxopyrrolidin-1-yl) 2-(2-aminoethyl)-3-oxoicosanoate
CID 87093708
2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
(2,5-dioxopyrrolidin-1-yl) 2-(aminomethyl)-3-oxotetradecanoate
CID 154312556
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 2-methyl-2-undecyltridecanoate
CID 141487182
(2,5-dioxopyrrolidin-1-yl) (2S)-2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoate
CID 118603451
bis(2,5-dioxopyrrolidin-1-yl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 174768500

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate (CID 89263490) is (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate is CCCCCCCCCCCCCCC(SC(C)=O)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate?
The InChIKey is XJPLLSSCMAVKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(29-18(2)24)22(27)28-23-20(25)16-17-21(23)26/h19H,3-17H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate?
(2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate has a molecular weight of 427.61 g/mol, XLogP of 5.33, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-acetylsulfanylhexadecanoate is sourced from PubChem (CID 89263490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).