S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate

C7H10N2O3S — CID 168720659

IUPACS-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate
SMILESCC(=O)SCC1NC(=O)CNC1=O
InChIInChI=1S/C7H10N2O3S/c1-4(10)13-3-5-7(12)8-2-6(11)9-5/h5H,2-3H2,1H3,(H,8,12)(H,9,11)
InChIKeyQCBXLDOYZPDZPW-UHFFFAOYSA-N
MW202.23 g/mol
LogP-1.12
Rot. Bonds2

About S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate

S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate (PubChem CID 168720659) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate
PubChem CID168720659
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC NameS-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate
SMILESCC(=O)SCC1NC(=O)CNC1=O
InChIInChI=1S/C7H10N2O3S/c1-4(10)13-3-5-7(12)8-2-6(11)9-5/h5H,2-3H2,1H3,(H,8,12)(H,9,11)
InChIKeyQCBXLDOYZPDZPW-UHFFFAOYSA-N
XLogP-1.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate?
The IUPAC name of S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate (CID 168720659) is S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate?
The canonical SMILES for S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate is CC(=O)SCC1NC(=O)CNC1=O.
What is the InChIKey of S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate?
The InChIKey is QCBXLDOYZPDZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-4(10)13-3-5-7(12)8-2-6(11)9-5/h5H,2-3H2,1H3,(H,8,12)(H,9,11).
What are the key properties of S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate?
S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate has a molecular weight of 202.23 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3,6-dioxopiperazin-2-yl)methyl] ethanethioate is sourced from PubChem (CID 168720659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).