2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid

C9H18O4S — CID 81228339

IUPAC2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
SMILESCC(C)OCCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-7(2)13-5-6-14(12)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyPOBGJZWFSDMFKM-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.02
Rot. Bonds6

About 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid

2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid (PubChem CID 81228339) has the molecular formula C9H18O4S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
PubChem CID81228339
Molecular FormulaC9H18O4S
Molecular Weight222.31 g/mol
Exact Mass222.09
IUPAC Name2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid
SMILESCC(C)OCCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O4S/c1-7(2)13-5-6-14(12)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11)
InChIKeyPOBGJZWFSDMFKM-UHFFFAOYSA-N
XLogP1.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid (CID 81228339) is 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid is CC(C)OCCS(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid?
The InChIKey is POBGJZWFSDMFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4S/c1-7(2)13-5-6-14(12)9(3,4)8(10)11/h7H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid?
2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid has a molecular weight of 222.31 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-propan-2-yloxyethylsulfinyl)propanoic acid is sourced from PubChem (CID 81228339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).