2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid

C11H20O4S — CID 81227541

IUPAC2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid
SMILESCC(C)(C(=O)O)S(=O)CCCC1CCCO1
InChIInChI=1S/C11H20O4S/c1-11(2,10(12)13)16(14)8-4-6-9-5-3-7-15-9/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyZMYNTNNATPEGOR-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.56
Rot. Bonds6

About 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid

2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid (PubChem CID 81227541) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid
PubChem CID81227541
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Name2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid
SMILESCC(C)(C(=O)O)S(=O)CCCC1CCCO1
InChIInChI=1S/C11H20O4S/c1-11(2,10(12)13)16(14)8-4-6-9-5-3-7-15-9/h9H,3-8H2,1-2H3,(H,12,13)
InChIKeyZMYNTNNATPEGOR-UHFFFAOYSA-N
XLogP1.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]propanoic acid
CID 65158999
2-methyl-2-[3-(oxolan-2-yl)propylamino]butanoic acid
CID 79790302
2-cyclopropyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 83148663
5-[(2R)-oxolan-2-yl]pentanoic acid
CID 67391734
2-(aminomethyl)-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 106487285
7-(oxolan-2-yl)heptanoic acid
CID 174977398
2-cyclopropyl-2-[3-(oxolan-2-yl)propylcarbamoylamino]propanoic acid
CID 65159046
2-[3-(oxan-2-yl)propyl]oxane
CID 71182925
2-methyl-1-[2-(oxolan-2-yl)ethylsulfinyl]propan-2-amine
CID 81188308
N-(2-methylsulfinylethyl)-3-(oxolan-2-yl)propan-1-amine
CID 104668632
2-methyl-3-[2-(oxolan-2-yl)ethylsulfinyl]propanoic acid
CID 65166400
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid (CID 81227541) is 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid is CC(C)(C(=O)O)S(=O)CCCC1CCCO1.
What is the InChIKey of 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid?
The InChIKey is ZMYNTNNATPEGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-11(2,10(12)13)16(14)8-4-6-9-5-3-7-15-9/h9H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid?
2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid has a molecular weight of 248.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(oxolan-2-yl)propylsulfinyl]propanoic acid is sourced from PubChem (CID 81227541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).