N-benzyl-1,1-dioxothiolan-3-amine

C11H15NO2S — CID 2896541

IUPACN-benzyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ccccc2)C1
InChIInChI=1S/C11H15NO2S/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyNIAUYOOLQHAXNR-UHFFFAOYSA-N
MW225.31 g/mol
LogP0.96
Rot. Bonds3

About N-benzyl-1,1-dioxothiolan-3-amine

N-benzyl-1,1-dioxothiolan-3-amine (PubChem CID 2896541) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is N-benzyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-benzyl-1,1-dioxothiolan-3-amine
PubChem CID2896541
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC NameN-benzyl-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ccccc2)C1
InChIInChI=1S/C11H15NO2S/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKeyNIAUYOOLQHAXNR-UHFFFAOYSA-N
XLogP0.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-benzyl-1,1-dioxothiolan-3-amine (CID 2896541) is N-benzyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-benzyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-benzyl-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCc2ccccc2)C1.
What is the InChIKey of N-benzyl-1,1-dioxothiolan-3-amine?
The InChIKey is NIAUYOOLQHAXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c13-15(14)7-6-11(9-15)12-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2.
What are the key properties of N-benzyl-1,1-dioxothiolan-3-amine?
N-benzyl-1,1-dioxothiolan-3-amine has a molecular weight of 225.31 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 2896541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).