5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C8H10N2O4S2 — CID 7131544

IUPAC5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H10N2O4S2/c11-6-5(7(12)10-8(15)9-6)4-1-2-16(13,14)3-4/h4-5H,1-3H2,(H2,9,10,11,12,15)/t4-/m0/s1
InChIKeyZZEKATLNQBNWOE-BYPYZUCNSA-N
MW262.31 g/mol
LogP-1.43
Rot. Bonds1

About 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7131544) has the molecular formula C8H10N2O4S2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7131544
Molecular FormulaC8H10N2O4S2
Molecular Weight262.31 g/mol
Exact Mass262.01
IUPAC Name5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H10N2O4S2/c11-6-5(7(12)10-8(15)9-6)4-1-2-16(13,14)3-4/h4-5H,1-3H2,(H2,9,10,11,12,15)/t4-/m0/s1
InChIKeyZZEKATLNQBNWOE-BYPYZUCNSA-N
XLogP-1.43
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7131544) is 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZZEKATLNQBNWOE-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H10N2O4S2/c11-6-5(7(12)10-8(15)9-6)4-1-2-16(13,14)3-4/h4-5H,1-3H2,(H2,9,10,11,12,15)/t4-/m0/s1.
What are the key properties of 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 262.31 g/mol, XLogP of -1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7131544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).