tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate

C11H20O4S — CID 168954771

IUPACtert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate
SMILESCC1CCS(=O)(=O)C1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4S/c1-8-5-6-16(13,14)9(8)7-10(12)15-11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyFVLSGAYRONHZMM-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.54
Rot. Bonds2

About tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate

tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate (PubChem CID 168954771) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate
PubChem CID168954771
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nametert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate
SMILESCC1CCS(=O)(=O)C1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4S/c1-8-5-6-16(13,14)9(8)7-10(12)15-11(2,3)4/h8-9H,5-7H2,1-4H3
InChIKeyFVLSGAYRONHZMM-UHFFFAOYSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-methylpropyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 165416229
methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192463
methyl 2-[(2S)-1,1,3-trioxo-2-propylthiolan-2-yl]acetate
CID 135015792
methyl 2-[(2R)-1,1,3-trioxo-2-propylthiolan-2-yl]acetate
CID 135055432
Methyl 3-(1,1-dioxothiolan-3-yl)-2-fluoropropanoate
CID 105481724
Methyl 3-(1,1-dioxothiolan-3-yl)-2,2-difluoropropanoate
CID 105503597
Methyl 3-(4-fluoro-1,1-dioxothiolan-3-yl)propanoate
CID 105530030
Methyl 3-(4,4-difluoro-1,1-dioxothiolan-3-yl)propanoate
CID 105530031
methyl 3-[(3R,4S)-4-fluoro-1,1-dioxothiolan-3-yl]propanoate
CID 105531120
methyl 3-[(3S,4S)-4-fluoro-1,1-dioxothiolan-3-yl]propanoate
CID 105531350
Methyl 2-[4-(2-methoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5003631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate?
The IUPAC name of tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate (CID 168954771) is tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate is CC1CCS(=O)(=O)C1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate?
The InChIKey is FVLSGAYRONHZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-8-5-6-16(13,14)9(8)7-10(12)15-11(2,3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate?
tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate has a molecular weight of 248.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-1,1-dioxothiolan-2-yl)acetate is sourced from PubChem (CID 168954771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).