N-benzyl-5-methyl-1,3-oxathiolan-2-imine

C11H13NOS — CID 13634205

IUPACN-benzyl-5-methyl-1,3-oxathiolan-2-imine
SMILESCC1CSC(=NCC2=CC=CC=C2)O1
InChIInChI=1S/C11H13NOS/c1-9-8-14-11(13-9)12-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyKRLPSHCJGNIHBJ-UHFFFAOYSA-N
MW207.29 g/mol
LogP3.00
Rot. Bonds2

About N-benzyl-5-methyl-1,3-oxathiolan-2-imine

N-benzyl-5-methyl-1,3-oxathiolan-2-imine (PubChem CID 13634205) has the molecular formula C11H13NOS and a molecular weight of 207.29 g/mol. Its IUPAC name is N-benzyl-5-methyl-1,3-oxathiolan-2-imine.

Molecular Properties

Compound NameN-benzyl-5-methyl-1,3-oxathiolan-2-imine
PubChem CID13634205
Molecular FormulaC11H13NOS
Molecular Weight207.29 g/mol
Exact Mass207.07
IUPAC NameN-benzyl-5-methyl-1,3-oxathiolan-2-imine
SMILESCC1CSC(=NCC2=CC=CC=C2)O1
InChIInChI=1S/C11H13NOS/c1-9-8-14-11(13-9)12-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKeyKRLPSHCJGNIHBJ-UHFFFAOYSA-N
XLogP3.00
TPSA46.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity211

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methyl-1,3-oxathiolan-2-imine?
The IUPAC name of N-benzyl-5-methyl-1,3-oxathiolan-2-imine (CID 13634205) is N-benzyl-5-methyl-1,3-oxathiolan-2-imine.
What is the SMILES notation for N-benzyl-5-methyl-1,3-oxathiolan-2-imine?
The canonical SMILES for N-benzyl-5-methyl-1,3-oxathiolan-2-imine is CC1CSC(=NCC2=CC=CC=C2)O1.
What is the InChIKey of N-benzyl-5-methyl-1,3-oxathiolan-2-imine?
The InChIKey is KRLPSHCJGNIHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9-8-14-11(13-9)12-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3.
What are the key properties of N-benzyl-5-methyl-1,3-oxathiolan-2-imine?
N-benzyl-5-methyl-1,3-oxathiolan-2-imine has a molecular weight of 207.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methyl-1,3-oxathiolan-2-imine is sourced from PubChem (CID 13634205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).