[3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate

C13H22N2O4S3 — CID 14945648

IUPAC[3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(CN1C(=O)CCC1=O)S(C)(=O)=O
InChIInChI=1S/C13H22N2O4S3/c1-4-14(5-2)13(20)21-9-10(22(3,18)19)8-15-11(16)6-7-12(15)17/h10H,4-9H2,1-3H3
InChIKeyRXQABUPEJADGNB-UHFFFAOYSA-N
MW366.53 g/mol
LogP0.91
Rot. Bonds7

About [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate

[3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate (PubChem CID 14945648) has the molecular formula C13H22N2O4S3 and a molecular weight of 366.53 g/mol. Its IUPAC name is [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate
PubChem CID14945648
Molecular FormulaC13H22N2O4S3
Molecular Weight366.53 g/mol
Exact Mass366.07
IUPAC Name[3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(CN1C(=O)CCC1=O)S(C)(=O)=O
InChIInChI=1S/C13H22N2O4S3/c1-4-14(5-2)13(20)21-9-10(22(3,18)19)8-15-11(16)6-7-12(15)17/h10H,4-9H2,1-3H3
InChIKeyRXQABUPEJADGNB-UHFFFAOYSA-N
XLogP0.91
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate?
The IUPAC name of [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate (CID 14945648) is [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(CN1C(=O)CCC1=O)S(C)(=O)=O.
What is the InChIKey of [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate?
The InChIKey is RXQABUPEJADGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S3/c1-4-14(5-2)13(20)21-9-10(22(3,18)19)8-15-11(16)6-7-12(15)17/h10H,4-9H2,1-3H3.
What are the key properties of [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate?
[3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate has a molecular weight of 366.53 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dioxopyrrolidin-1-yl)-2-methylsulfonylpropyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 14945648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).