N-benzylsulfinyl-N-(cyanomethyl)acetamide

C11H12N2O2S — CID 168895071

IUPACN-benzylsulfinyl-N-(cyanomethyl)acetamide
SMILESCC(=O)N(CC#N)S(=O)Cc1ccccc1
InChIInChI=1S/C11H12N2O2S/c1-10(14)13(8-7-12)16(15)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3
InChIKeyRHULAVFBZBNSDL-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.22
Rot. Bonds4

About N-benzylsulfinyl-N-(cyanomethyl)acetamide

N-benzylsulfinyl-N-(cyanomethyl)acetamide (PubChem CID 168895071) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-benzylsulfinyl-N-(cyanomethyl)acetamide.

Molecular Properties

Compound NameN-benzylsulfinyl-N-(cyanomethyl)acetamide
PubChem CID168895071
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC NameN-benzylsulfinyl-N-(cyanomethyl)acetamide
SMILESCC(=O)N(CC#N)S(=O)Cc1ccccc1
InChIInChI=1S/C11H12N2O2S/c1-10(14)13(8-7-12)16(15)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3
InChIKeyRHULAVFBZBNSDL-UHFFFAOYSA-N
XLogP1.22
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfinyl-N-(cyanomethyl)acetamide?
The IUPAC name of N-benzylsulfinyl-N-(cyanomethyl)acetamide (CID 168895071) is N-benzylsulfinyl-N-(cyanomethyl)acetamide.
What is the SMILES notation for N-benzylsulfinyl-N-(cyanomethyl)acetamide?
The canonical SMILES for N-benzylsulfinyl-N-(cyanomethyl)acetamide is CC(=O)N(CC#N)S(=O)Cc1ccccc1.
What is the InChIKey of N-benzylsulfinyl-N-(cyanomethyl)acetamide?
The InChIKey is RHULAVFBZBNSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-10(14)13(8-7-12)16(15)9-11-5-3-2-4-6-11/h2-6H,8-9H2,1H3.
What are the key properties of N-benzylsulfinyl-N-(cyanomethyl)acetamide?
N-benzylsulfinyl-N-(cyanomethyl)acetamide has a molecular weight of 236.30 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfinyl-N-(cyanomethyl)acetamide is sourced from PubChem (CID 168895071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).