4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid

C9H16O3S — CID 18952945

IUPAC4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid
SMILESCC(C)(C)OC1CSCC1C(=O)O
InChIInChI=1S/C9H16O3S/c1-9(2,3)12-7-5-13-4-6(7)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyRBEVDRMSSJXCLX-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.62
Rot. Bonds2

About 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid

4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid (PubChem CID 18952945) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid
PubChem CID18952945
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid
SMILESCC(C)(C)OC1CSCC1C(=O)O
InChIInChI=1S/C9H16O3S/c1-9(2,3)12-7-5-13-4-6(7)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyRBEVDRMSSJXCLX-UHFFFAOYSA-N
XLogP1.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid (CID 18952945) is 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid is CC(C)(C)OC1CSCC1C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid?
The InChIKey is RBEVDRMSSJXCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-9(2,3)12-7-5-13-4-6(7)8(10)11/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid?
4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid has a molecular weight of 204.29 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]thiolane-3-carboxylic acid is sourced from PubChem (CID 18952945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).