tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate

C11H20O4S — CID 102192463

IUPACtert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
SMILESC[C@@H]1CCCS(=O)(=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4S/c1-8-6-5-7-16(13,14)9(8)10(12)15-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyOOGFLPWBTVAENL-RKDXNWHRSA-N
MW248.34 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate

tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate (PubChem CID 102192463) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
PubChem CID102192463
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nametert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
SMILESC[C@@H]1CCCS(=O)(=O)[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C11H20O4S/c1-8-6-5-7-16(13,14)9(8)10(12)15-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1
InChIKeyOOGFLPWBTVAENL-RKDXNWHRSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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 (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate 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

methyl (2S,3R)-3-ethyl-1,1-dioxothiane-2-carboxylate
CID 101497185
methyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate
CID 102192460
Methyl 2-(1,1-dioxothian-3-yl)-2-fluoroacetate
CID 105481726
Methyl 3-(1,1-dioxothian-4-yl)-2-fluoropropanoate
CID 105500270
Methyl 2-(1,1-dioxothian-3-yl)-2,2-difluoroacetate
CID 105503599
Methyl 3-(1,1-dioxothian-4-yl)-2,2-difluoropropanoate
CID 105511717
Methyl 2-(4-fluoro-1,1-dioxothian-3-yl)acetate
CID 105530117
Methyl 2-(4,4-difluoro-1,1-dioxothian-3-yl)acetate
CID 105530118
Methyl 3-(3-fluoro-1,1-dioxothian-4-yl)propanoate
CID 105530171
Methyl 3-(3,3-difluoro-1,1-dioxothian-4-yl)propanoate
CID 105530172
methyl 2-[(3R,4R)-4-fluoro-1,1-dioxothian-3-yl]acetate
CID 105531185
methyl 3-[(3S,4S)-3-fluoro-1,1-dioxothian-4-yl]propanoate
CID 105531228

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate (CID 102192463) is tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate is C[C@@H]1CCCS(=O)(=O)[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate?
The InChIKey is OOGFLPWBTVAENL-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H20O4S/c1-8-6-5-7-16(13,14)9(8)10(12)15-11(2,3)4/h8-9H,5-7H2,1-4H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate?
tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate has a molecular weight of 248.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-methyl-1,1-dioxothiane-2-carboxylate is sourced from PubChem (CID 102192463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).