tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate

C12H24O3S — CID 137452618

IUPACtert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)S(C)(C)C(C)(C)C
InChIInChI=1S/C12H24O3S/c1-11(2,3)15-9(13)10(14)16(7,8)12(4,5)6/h1-8H3
InChIKeyXAIQDWZSTDDJPT-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.72
Rot. Bonds

About tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate

tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate (PubChem CID 137452618) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate
PubChem CID137452618
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)S(C)(C)C(C)(C)C
InChIInChI=1S/C12H24O3S/c1-11(2,3)15-9(13)10(14)16(7,8)12(4,5)6/h1-8H3
InChIKeyXAIQDWZSTDDJPT-UHFFFAOYSA-N
XLogP2.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate 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

ditert-butyl oxalate;hydrazine
CID 88669499
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl 2-methylsulfonylprop-2-enoate;2-methyl-2-prop-1-en-2-ylsulfonylpropane
CID 90766669
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
tert-butyl 2-bromobut-2-enoate
CID 86092926
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
tert-butyl acetate
CID 159704758
2-tert-butyl-3-iodo-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173195246
ditert-butyl (2S,3R)-2,3-bis(methanesulfonamido)butanedioate
CID 102512584
CID 171370380
CID 171370380
tert-butyl 2-[tert-butyl(dimethyl)silyl]-2-oxoacetate
CID 11622880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate (CID 137452618) is tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate is CC(C)(C)OC(=O)C(=O)S(C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate?
The InChIKey is XAIQDWZSTDDJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-11(2,3)15-9(13)10(14)16(7,8)12(4,5)6/h1-8H3.
What are the key properties of tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate?
tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate has a molecular weight of 248.39 g/mol, XLogP of 2.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[tert-butyl(dimethyl)-λ4-sulfanyl]-2-oxoacetate is sourced from PubChem (CID 137452618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).