3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid

C10H18O4S — CID 103136770

IUPAC3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid
SMILESCC1CCC(CS(=O)C(C)CC(=O)O)O1
InChIInChI=1S/C10H18O4S/c1-7-3-4-9(14-7)6-15(13)8(2)5-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyKQXIWWXCZAQGMF-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.17
Rot. Bonds5

About 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid

3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid (PubChem CID 103136770) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid.

Molecular Properties

Compound Name3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid
PubChem CID103136770
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid
SMILESCC1CCC(CS(=O)C(C)CC(=O)O)O1
InChIInChI=1S/C10H18O4S/c1-7-3-4-9(14-7)6-15(13)8(2)5-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyKQXIWWXCZAQGMF-UHFFFAOYSA-N
XLogP1.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid?
The IUPAC name of 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid (CID 103136770) is 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid.
What is the SMILES notation for 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid?
The canonical SMILES for 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid is CC1CCC(CS(=O)C(C)CC(=O)O)O1.
What is the InChIKey of 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid?
The InChIKey is KQXIWWXCZAQGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-7-3-4-9(14-7)6-15(13)8(2)5-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid?
3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyloxolan-2-yl)methylsulfinyl]butanoic acid is sourced from PubChem (CID 103136770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).