2-[methyl(thiolan-3-yl)amino]-1-phenylethanone

C13H17NOS — CID 62050593

IUPAC2-[methyl(thiolan-3-yl)amino]-1-phenylethanone
SMILESCN(CC(=O)c1ccccc1)C1CCSC1
InChIInChI=1S/C13H17NOS/c1-14(12-7-8-16-10-12)9-13(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyQDUULNIEEWPVCE-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.31
Rot. Bonds4

About 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone

2-[methyl(thiolan-3-yl)amino]-1-phenylethanone (PubChem CID 62050593) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[methyl(thiolan-3-yl)amino]-1-phenylethanone
PubChem CID62050593
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-[methyl(thiolan-3-yl)amino]-1-phenylethanone
SMILESCN(CC(=O)c1ccccc1)C1CCSC1
InChIInChI=1S/C13H17NOS/c1-14(12-7-8-16-10-12)9-13(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyQDUULNIEEWPVCE-UHFFFAOYSA-N
XLogP2.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone?
The IUPAC name of 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone (CID 62050593) is 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone.
What is the SMILES notation for 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone?
The canonical SMILES for 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone is CN(CC(=O)c1ccccc1)C1CCSC1.
What is the InChIKey of 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone?
The InChIKey is QDUULNIEEWPVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-14(12-7-8-16-10-12)9-13(15)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone?
2-[methyl(thiolan-3-yl)amino]-1-phenylethanone has a molecular weight of 235.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiolan-3-yl)amino]-1-phenylethanone is sourced from PubChem (CID 62050593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).