(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone

C11H13NOS — CID 22932713

IUPAC(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CC2C)cc1
InChIInChI=1S/C11H13NOS/c1-8-7-12(8)11(13)9-3-5-10(14-2)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyAGLXROQJOIDPQW-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.25
Rot. Bonds2

About (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone

(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone (PubChem CID 22932713) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
PubChem CID22932713
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2CC2C)cc1
InChIInChI=1S/C11H13NOS/c1-8-7-12(8)11(13)9-3-5-10(14-2)6-4-9/h3-6,8H,7H2,1-2H3
InChIKeyAGLXROQJOIDPQW-UHFFFAOYSA-N
XLogP2.25
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.25
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 (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone?
The IUPAC name of (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone (CID 22932713) is (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2CC2C)cc1.
What is the InChIKey of (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone?
The InChIKey is AGLXROQJOIDPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-8-7-12(8)11(13)9-3-5-10(14-2)6-4-9/h3-6,8H,7H2,1-2H3.
What are the key properties of (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone?
(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone has a molecular weight of 207.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 22932713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).