1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one

C11H21NO3S — CID 22893120

IUPAC1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one
SMILESCC(C)NC1(C(=O)C(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO3S/c1-8(2)10(13)11(12-9(3)4)5-6-16(14,15)7-11/h8-9,12H,5-7H2,1-4H3
InChIKeyNJCSVLNWBLEKFN-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.77
Rot. Bonds4

About 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one

1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one (PubChem CID 22893120) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one
PubChem CID22893120
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one
SMILESCC(C)NC1(C(=O)C(C)C)CCS(=O)(=O)C1
InChIInChI=1S/C11H21NO3S/c1-8(2)10(13)11(12-9(3)4)5-6-16(14,15)7-11/h8-9,12H,5-7H2,1-4H3
InChIKeyNJCSVLNWBLEKFN-UHFFFAOYSA-N
XLogP0.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one 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 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one (CID 22893120) is 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one is CC(C)NC1(C(=O)C(C)C)CCS(=O)(=O)C1.
What is the InChIKey of 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one?
The InChIKey is NJCSVLNWBLEKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(2)10(13)11(12-9(3)4)5-6-16(14,15)7-11/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one?
1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one has a molecular weight of 247.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dioxo-3-(propan-2-ylamino)thiolan-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 22893120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).