1-benzylsulfinyl-2-methylaziridine-2-carbonitrile

C11H12N2OS — CID 87948637

IUPAC1-benzylsulfinyl-2-methylaziridine-2-carbonitrile
SMILESCC1(C#N)CN1S(=O)Cc1ccccc1
InChIInChI=1S/C11H12N2OS/c1-11(8-12)9-13(11)15(14)7-10-5-3-2-4-6-10/h2-6H,7,9H2,1H3
InChIKeyHKSLLJCJXXOCMX-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.45
Rot. Bonds3

About 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile

1-benzylsulfinyl-2-methylaziridine-2-carbonitrile (PubChem CID 87948637) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile.

Molecular Properties

Compound Name1-benzylsulfinyl-2-methylaziridine-2-carbonitrile
PubChem CID87948637
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name1-benzylsulfinyl-2-methylaziridine-2-carbonitrile
SMILESCC1(C#N)CN1S(=O)Cc1ccccc1
InChIInChI=1S/C11H12N2OS/c1-11(8-12)9-13(11)15(14)7-10-5-3-2-4-6-10/h2-6H,7,9H2,1H3
InChIKeyHKSLLJCJXXOCMX-UHFFFAOYSA-N
XLogP1.45
TPSA43.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.45
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-benzylsulfinyl-2-methylaziridine-2-carbonitrile?
The IUPAC name of 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile (CID 87948637) is 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile.
What is the SMILES notation for 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile?
The canonical SMILES for 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile is CC1(C#N)CN1S(=O)Cc1ccccc1.
What is the InChIKey of 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile?
The InChIKey is HKSLLJCJXXOCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-11(8-12)9-13(11)15(14)7-10-5-3-2-4-6-10/h2-6H,7,9H2,1H3.
What are the key properties of 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile?
1-benzylsulfinyl-2-methylaziridine-2-carbonitrile has a molecular weight of 220.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfinyl-2-methylaziridine-2-carbonitrile is sourced from PubChem (CID 87948637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).