aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone

C7H11NO3S — CID 130667300

IUPACaziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CC1
InChIInChI=1S/C7H11NO3S/c9-7(8-2-3-8)6-1-4-12(10,11)5-6/h6H,1-5H2
InChIKeyBJCVCLRCGYJJJV-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.74
Rot. Bonds1

About aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone

aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 130667300) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Nameaziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
PubChem CID130667300
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Nameaziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
SMILESO=C(C1CCS(=O)(=O)C1)N1CC1
InChIInChI=1S/C7H11NO3S/c9-7(8-2-3-8)6-1-4-12(10,11)5-6/h6H,1-5H2
InChIKeyBJCVCLRCGYJJJV-UHFFFAOYSA-N
XLogP-0.74
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,1-dioxothiane-4-carbonyl)piperazin-1-yl]ethanone
CID 110850378
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
CID 49063506
(1,1-dioxothiolan-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029559
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17415697
4-(1,1-dioxothiane-4-carbonyl)piperazine-1-carbaldehyde
CID 110850182
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
CID 62216122
(1,1-dioxothian-4-yl)-morpholin-4-ylmethanone
CID 110849366
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 107159946
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982

Frequently Asked Questions

What is the IUPAC name of aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone (CID 130667300) is aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone is O=C(C1CCS(=O)(=O)C1)N1CC1.
What is the InChIKey of aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is BJCVCLRCGYJJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c9-7(8-2-3-8)6-1-4-12(10,11)5-6/h6H,1-5H2.
What are the key properties of aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone?
aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 189.24 g/mol, XLogP of -0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 130667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).