4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid

C11H18O4S — CID 126817037

IUPAC4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C(=O)O)CCSCC1
InChIInChI=1S/C11H18O4S/c1-10(2,3)15-9(14)11(8(12)13)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,13)
InChIKeyZLVFGABBUXBZQM-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.93
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid

4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid (PubChem CID 126817037) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid
PubChem CID126817037
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C(=O)O)CCSCC1
InChIInChI=1S/C11H18O4S/c1-10(2,3)15-9(14)11(8(12)13)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,13)
InChIKeyZLVFGABBUXBZQM-UHFFFAOYSA-N
XLogP1.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.93
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 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid (CID 126817037) is 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid is CC(C)(C)OC(=O)C1(C(=O)O)CCSCC1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid?
The InChIKey is ZLVFGABBUXBZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-10(2,3)15-9(14)11(8(12)13)4-6-16-7-5-11/h4-7H2,1-3H3,(H,12,13).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid?
4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonyl]thiane-4-carboxylic acid is sourced from PubChem (CID 126817037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).