2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid

C9H16O3S — CID 115023666

IUPAC2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid
SMILESCC(C)(C)OC1(CC(=O)O)CSC1
InChIInChI=1S/C9H16O3S/c1-8(2,3)12-9(4-7(10)11)5-13-6-9/h4-6H2,1-3H3,(H,10,11)
InChIKeyZMYZAULAEFQSDG-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.76
Rot. Bonds3

About 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid

2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid (PubChem CID 115023666) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid
PubChem CID115023666
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid
SMILESCC(C)(C)OC1(CC(=O)O)CSC1
InChIInChI=1S/C9H16O3S/c1-8(2,3)12-9(4-7(10)11)5-13-6-9/h4-6H2,1-3H3,(H,10,11)
InChIKeyZMYZAULAEFQSDG-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid (CID 115023666) is 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid is CC(C)(C)OC1(CC(=O)O)CSC1.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid?
The InChIKey is ZMYZAULAEFQSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-8(2,3)12-9(4-7(10)11)5-13-6-9/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid?
2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid has a molecular weight of 204.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxy]thietan-3-yl]acetic acid is sourced from PubChem (CID 115023666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).