tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate

C11H18O4S — CID 134855381

IUPACtert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
SMILESCC1=CCS(=O)(=O)C1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4S/c1-8-5-6-16(13,14)9(8)7-10(12)15-11(2,3)4/h5,9H,6-7H2,1-4H3
InChIKeyYTWKYCQFTXTYKE-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.46
Rot. Bonds2

About tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate

tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate (PubChem CID 134855381) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
PubChem CID134855381
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Nametert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate
SMILESCC1=CCS(=O)(=O)C1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4S/c1-8-5-6-16(13,14)9(8)7-10(12)15-11(2,3)4/h5,9H,6-7H2,1-4H3
InChIKeyYTWKYCQFTXTYKE-UHFFFAOYSA-N
XLogP1.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate?
The IUPAC name of tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate (CID 134855381) is tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate is CC1=CCS(=O)(=O)C1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate?
The InChIKey is YTWKYCQFTXTYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-8-5-6-16(13,14)9(8)7-10(12)15-11(2,3)4/h5,9H,6-7H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate?
tert-butyl 2-(3-methyl-1,1-dioxo-2,5-dihydrothiophen-2-yl)acetate has a molecular weight of 246.33 g/mol, XLogP of 1.46, 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-dioxo-2,5-dihydrothiophen-2-yl)acetate is sourced from PubChem (CID 134855381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).