2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C13H24O4S — CID 85374141

IUPAC2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(C)(CSC(C)(C)C)C(=O)O
InChIInChI=1S/C13H24O4S/c1-11(2,3)17-10(16)13(7,9(14)15)8-18-12(4,5)6/h8H2,1-7H3,(H,14,15)
InChIKeyJJFQBUOKWZTEMQ-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.95
Rot. Bonds4

About 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 85374141) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID85374141
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Name2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(C)(CSC(C)(C)C)C(=O)O
InChIInChI=1S/C13H24O4S/c1-11(2,3)17-10(16)13(7,9(14)15)8-18-12(4,5)6/h8H2,1-7H3,(H,14,15)
InChIKeyJJFQBUOKWZTEMQ-UHFFFAOYSA-N
XLogP2.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
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 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 85374141) is 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(C)(CSC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is JJFQBUOKWZTEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-11(2,3)17-10(16)13(7,9(14)15)8-18-12(4,5)6/h8H2,1-7H3,(H,14,15).
What are the key properties of 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 276.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 85374141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).