1-(aziridin-1-yl)-2-methylsulfanylethanone

C5H9NOS — CID 130677613

IUPAC1-(aziridin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC1
InChIInChI=1S/C5H9NOS/c1-8-4-5(7)6-2-3-6/h2-4H2,1H3
InChIKeyZYHYJVXPSIYTKF-UHFFFAOYSA-N
MW131.20 g/mol
LogP0.19
Rot. Bonds2

About 1-(aziridin-1-yl)-2-methylsulfanylethanone

1-(aziridin-1-yl)-2-methylsulfanylethanone (PubChem CID 130677613) has the molecular formula C5H9NOS and a molecular weight of 131.20 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-(aziridin-1-yl)-2-methylsulfanylethanone
PubChem CID130677613
Molecular FormulaC5H9NOS
Molecular Weight131.20 g/mol
Exact Mass131.04
IUPAC Name1-(aziridin-1-yl)-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC1
InChIInChI=1S/C5H9NOS/c1-8-4-5(7)6-2-3-6/h2-4H2,1H3
InChIKeyZYHYJVXPSIYTKF-UHFFFAOYSA-N
XLogP0.19
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-2-methylsulfanylethanone?
The IUPAC name of 1-(aziridin-1-yl)-2-methylsulfanylethanone (CID 130677613) is 1-(aziridin-1-yl)-2-methylsulfanylethanone.
What is the SMILES notation for 1-(aziridin-1-yl)-2-methylsulfanylethanone?
The canonical SMILES for 1-(aziridin-1-yl)-2-methylsulfanylethanone is CSCC(=O)N1CC1.
What is the InChIKey of 1-(aziridin-1-yl)-2-methylsulfanylethanone?
The InChIKey is ZYHYJVXPSIYTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS/c1-8-4-5(7)6-2-3-6/h2-4H2,1H3.
What are the key properties of 1-(aziridin-1-yl)-2-methylsulfanylethanone?
1-(aziridin-1-yl)-2-methylsulfanylethanone has a molecular weight of 131.20 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-2-methylsulfanylethanone is sourced from PubChem (CID 130677613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).