1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione

C8H10N2O5S — CID 81040609

IUPAC1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione
SMILESO=C1NC(=O)N(CC2CCCS2(=O)=O)C1=O
InChIInChI=1S/C8H10N2O5S/c11-6-7(12)10(8(13)9-6)4-5-2-1-3-16(5,14)15/h5H,1-4H2,(H,9,11,13)
InChIKeyRQDZOMSHFFEGTC-UHFFFAOYSA-N
MW246.24 g/mol
LogP-1.36
Rot. Bonds2

About 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione

1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione (PubChem CID 81040609) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione
PubChem CID81040609
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione
SMILESO=C1NC(=O)N(CC2CCCS2(=O)=O)C1=O
InChIInChI=1S/C8H10N2O5S/c11-6-7(12)10(8(13)9-6)4-5-2-1-3-16(5,14)15/h5H,1-4H2,(H,9,11,13)
InChIKeyRQDZOMSHFFEGTC-UHFFFAOYSA-N
XLogP-1.36
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxothiolan-2-yl)methyl]-2-methylimidazolidin-4-one
CID 83271086
2-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
CID 81040405
1-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylpiperazine-2,5-dione
CID 81040465
1-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxypyrrolidin-2-one
CID 81040144
1-[(1,1-dioxothiolan-2-yl)methyl]-6-hydroxy-5-methylpyrimidine-2,4-dione
CID 112601266
1-[(1,1-dioxothiolan-2-yl)methyl]-6-ethyl-3-methylpiperazine-2,5-dione
CID 81039757
3-[(1,1-dioxothiolan-2-yl)methyl]-5-propylimidazolidin-4-one
CID 83270521
3-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 81041950
3-[(1,1-dioxothiolan-2-yl)methyl]-5-(2-methylpropyl)imidazolidin-4-one
CID 83270602
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
2-(piperazin-1-ylmethyl)thiane 1,1-dioxide
CID 104519129
4-[(1,1-dioxothiolan-2-yl)methyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 81040976

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione (CID 81040609) is 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione is O=C1NC(=O)N(CC2CCCS2(=O)=O)C1=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is RQDZOMSHFFEGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c11-6-7(12)10(8(13)9-6)4-5-2-1-3-16(5,14)15/h5H,1-4H2,(H,9,11,13).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione?
1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 246.24 g/mol, XLogP of -1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 81040609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).