methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate

C12H13NO6S2 — CID 59336565

IUPACmethyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate
SMILESCOS(=O)(=O)Oc1cccc(N2C(=O)CC(SC)C2=O)c1
InChIInChI=1S/C12H13NO6S2/c1-18-21(16,17)19-9-5-3-4-8(6-9)13-11(14)7-10(20-2)12(13)15/h3-6,10H,7H2,1-2H3
InChIKeyIFWYBKSOKGYKLT-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.95
Rot. Bonds5

About methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate

methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate (PubChem CID 59336565) has the molecular formula C12H13NO6S2 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate.

Molecular Properties

Compound Namemethyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate
PubChem CID59336565
Molecular FormulaC12H13NO6S2
Molecular Weight331.37 g/mol
Exact Mass331.02
IUPAC Namemethyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate
SMILESCOS(=O)(=O)Oc1cccc(N2C(=O)CC(SC)C2=O)c1
InChIInChI=1S/C12H13NO6S2/c1-18-21(16,17)19-9-5-3-4-8(6-9)13-11(14)7-10(20-2)12(13)15/h3-6,10H,7H2,1-2H3
InChIKeyIFWYBKSOKGYKLT-UHFFFAOYSA-N
XLogP0.95
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 3135980
(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139
(3R)-3-(4-methoxyanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 691645
(3R)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 6959814
3-(4-methoxyphenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 12689585
1-(3-methoxyphenyl)-3-(4,6,7-trimethylquinazolin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2911530
N-(4-bromophenyl)-2-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 1365004
3-(3,5-dimethylanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 78665094
[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-1-(4-fluorophenyl)ethylideneamino]carbamimidothioate
CID 7124784
(3S)-3-(3-aminophenyl)sulfanyl-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98470653
(3R)-3-(2-chloroanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 98188137
(3S)-3-(3-chloroanilino)-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
CID 51860110

Frequently Asked Questions

What is the IUPAC name of methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate?
The IUPAC name of methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate (CID 59336565) is methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate.
What is the SMILES notation for methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate?
The canonical SMILES for methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate is COS(=O)(=O)Oc1cccc(N2C(=O)CC(SC)C2=O)c1.
What is the InChIKey of methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate?
The InChIKey is IFWYBKSOKGYKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6S2/c1-18-21(16,17)19-9-5-3-4-8(6-9)13-11(14)7-10(20-2)12(13)15/h3-6,10H,7H2,1-2H3.
What are the key properties of methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate?
methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate has a molecular weight of 331.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)phenyl] sulfate is sourced from PubChem (CID 59336565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).