tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate

C13H22O3S — CID 80638949

IUPACtert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)C1CCCCS1
InChIInChI=1S/C13H22O3S/c1-9(12(15)16-13(2,3)4)11(14)10-7-5-6-8-17-10/h9-10H,5-8H2,1-4H3
InChIKeyLWOKQQCZTNZTIF-UHFFFAOYSA-N
MW258.38 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate

tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate (PubChem CID 80638949) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate
PubChem CID80638949
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Nametert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)C(=O)C1CCCCS1
InChIInChI=1S/C13H22O3S/c1-9(12(15)16-13(2,3)4)11(14)10-7-5-6-8-17-10/h9-10H,5-8H2,1-4H3
InChIKeyLWOKQQCZTNZTIF-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 52.82
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 tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate (CID 80638949) is tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate is CC(C(=O)OC(C)(C)C)C(=O)C1CCCCS1.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate?
The InChIKey is LWOKQQCZTNZTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-9(12(15)16-13(2,3)4)11(14)10-7-5-6-8-17-10/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate?
tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate has a molecular weight of 258.38 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-3-(thian-2-yl)propanoate is sourced from PubChem (CID 80638949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).