2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid

C12H22O4S — CID 114623690

IUPAC2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid
SMILESCC1(C)CC(S(=O)C(C)(C)C(=O)O)C(C)(C)O1
InChIInChI=1S/C12H22O4S/c1-10(2)7-8(11(3,4)16-10)17(15)12(5,6)9(13)14/h8H,7H2,1-6H3,(H,13,14)
InChIKeySWXJKGRWKDATCA-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.94
Rot. Bonds3

About 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid

2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid (PubChem CID 114623690) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid
PubChem CID114623690
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid
SMILESCC1(C)CC(S(=O)C(C)(C)C(=O)O)C(C)(C)O1
InChIInChI=1S/C12H22O4S/c1-10(2)7-8(11(3,4)16-10)17(15)12(5,6)9(13)14/h8H,7H2,1-6H3,(H,13,14)
InChIKeySWXJKGRWKDATCA-UHFFFAOYSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid?
The IUPAC name of 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid (CID 114623690) is 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid?
The canonical SMILES for 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid is CC1(C)CC(S(=O)C(C)(C)C(=O)O)C(C)(C)O1.
What is the InChIKey of 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid?
The InChIKey is SWXJKGRWKDATCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-10(2)7-8(11(3,4)16-10)17(15)12(5,6)9(13)14/h8H,7H2,1-6H3,(H,13,14).
What are the key properties of 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid?
2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,5,5-tetramethyloxolan-3-yl)sulfinylpropanoic acid is sourced from PubChem (CID 114623690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).