methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate

C9H14O3S — CID 80638061

IUPACmethyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate
SMILESCOC(=O)C(C)C(=O)C1CCCS1
InChIInChI=1S/C9H14O3S/c1-6(9(11)12-2)8(10)7-4-3-5-13-7/h6-7H,3-5H2,1-2H3
InChIKeyBLOXXJYWYQJUBE-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.26
Rot. Bonds3

About methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate

methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate (PubChem CID 80638061) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate
PubChem CID80638061
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namemethyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate
SMILESCOC(=O)C(C)C(=O)C1CCCS1
InChIInChI=1S/C9H14O3S/c1-6(9(11)12-2)8(10)7-4-3-5-13-7/h6-7H,3-5H2,1-2H3
InChIKeyBLOXXJYWYQJUBE-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate?
The IUPAC name of methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate (CID 80638061) is methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate?
The canonical SMILES for methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate is COC(=O)C(C)C(=O)C1CCCS1.
What is the InChIKey of methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate?
The InChIKey is BLOXXJYWYQJUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-6(9(11)12-2)8(10)7-4-3-5-13-7/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate?
methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate has a molecular weight of 202.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxo-3-(thiolan-2-yl)propanoate is sourced from PubChem (CID 80638061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).