1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione

C32H46N2O11S3 — CID 157136777

IUPAC1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione
SMILESC=C(C)CSCC(C)=O.CC(=O)CC(C)=O.CC(=O)CSC1CC(=O)N(CC(C)=O)C1=O.CC(=O)CSC1CC(=O)N(CC(C)=O)C1=O
InChIInChI=1S/2C10H13NO4S.C7H12OS.C5H8O2/c2*1-6(12)4-11-9(14)3-8(10(11)15)16-5-7(2)13;1-6(2)4-9-5-7(3)8;1-4(6)3-5(2)7/h2*8H,3-5H2,1-2H3;1,4-5H2,2-3H3;3H2,1-2H3
InChIKeyAJSHFHMTDMGVOW-UHFFFAOYSA-N
MW730.92 g/mol
LogP2.49
Rot. Bonds16

About 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione

1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione (PubChem CID 157136777) has the molecular formula C32H46N2O11S3 and a molecular weight of 730.92 g/mol. Its IUPAC name is 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione.

Molecular Properties

Compound Name1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione
PubChem CID157136777
Molecular FormulaC32H46N2O11S3
Molecular Weight730.92 g/mol
Exact Mass730.23
IUPAC Name1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione
SMILESC=C(C)CSCC(C)=O.CC(=O)CC(C)=O.CC(=O)CSC1CC(=O)N(CC(C)=O)C1=O.CC(=O)CSC1CC(=O)N(CC(C)=O)C1=O
InChIInChI=1S/2C10H13NO4S.C7H12OS.C5H8O2/c2*1-6(12)4-11-9(14)3-8(10(11)15)16-5-7(2)13;1-6(2)4-9-5-7(3)8;1-4(6)3-5(2)7/h2*8H,3-5H2,1-2H3;1,4-5H2,2-3H3;3H2,1-2H3
InChIKeyAJSHFHMTDMGVOW-UHFFFAOYSA-N
XLogP2.49
TPSA194.25 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-2,5-dioxo-1-(2-oxopropyl)pyrrolidin-3-yl]acetamide
CID 161407996
2-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylacetaldehyde
CID 161245769
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
1-ethyl-3-methylsulfanylpyrrolidine-2,5-dione;1-methyl-3-methylsulfanylpyrrolidine-2,5-dione;N-[(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)methyl]acetamide;3-methylsulfanyl-1-(2-oxopropyl)pyrrolidine-2,5-dione
CID 159615152
3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
CID 170530784
1-ethyl-3-[2-(methylamino)-3-oxobutyl]sulfanylpyrrolidine-2,5-dione
CID 162242398
butane;[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl] 4-ethylcyclohexane-1-carboxylate
CID 176677310
5-methylidene-1-(2-methylprop-2-enyl)-3-methylsulfanylpyrrolidin-2-one
CID 123201241
1-[2-(2,5-dioxo-3-tritiosulfanyloxysulfanylpyrrolidin-1-yl)prop-2-enyl]-3-tritiosulfanyloxysulfanylpyrrolidine-2,5-dione
CID 58341033
3-(2-aminoethylsulfanyl)-1-nonylpyrrolidine-2,5-dione
CID 512847
3-ethylsulfanyl-1-heptylpyrrolidine-2,5-dione
CID 142573295
4-[[2,5-dioxo-3-(3-oxobutylsulfanyl)pyrrolidin-1-yl]methyl]cyclohexane-1-carboxamide
CID 142291732

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione?
The IUPAC name of 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione (CID 157136777) is 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione.
What is the SMILES notation for 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione?
The canonical SMILES for 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione is C=C(C)CSCC(C)=O.CC(=O)CC(C)=O.CC(=O)CSC1CC(=O)N(CC(C)=O)C1=O.CC(=O)CSC1CC(=O)N(CC(C)=O)C1=O.
What is the InChIKey of 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione?
The InChIKey is AJSHFHMTDMGVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13NO4S.C7H12OS.C5H8O2/c2*1-6(12)4-11-9(14)3-8(10(11)15)16-5-7(2)13;1-6(2)4-9-5-7(3)8;1-4(6)3-5(2)7/h2*8H,3-5H2,1-2H3;1,4-5H2,2-3H3;3H2,1-2H3.
What are the key properties of 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione?
1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione has a molecular weight of 730.92 g/mol, XLogP of 2.49, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione is sourced from PubChem (CID 157136777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).