3-(methylsulfanylmethyl)oxolane-3-carboxylic acid

C7H12O3S — CID 84655667

IUPAC3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
SMILESCSCC1(C(=O)O)CCOC1
InChIInChI=1S/C7H12O3S/c1-11-5-7(6(8)9)2-3-10-4-7/h2-5H2,1H3,(H,8,9)
InChIKeyJDIKIJIYPVTJIR-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.84
Rot. Bonds3

About 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid

3-(methylsulfanylmethyl)oxolane-3-carboxylic acid (PubChem CID 84655667) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
PubChem CID84655667
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
SMILESCSCC1(C(=O)O)CCOC1
InChIInChI=1S/C7H12O3S/c1-11-5-7(6(8)9)2-3-10-4-7/h2-5H2,1H3,(H,8,9)
InChIKeyJDIKIJIYPVTJIR-UHFFFAOYSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyloxolane-3-carboxylic acid
CID 62740785
3-(trimethylsilylmethyl)oxolane-3-carboxylic acid
CID 106322960
3-(2,2-dimethylpropyl)oxolane-3-carboxylic acid
CID 83817567
1-[3-(hydroxymethyl)oxolan-3-yl]ethanone
CID 175513547
1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone
CID 157066504
3-(2-ethylsulfonylethyl)oxolane-3-carboxylic acid
CID 62740969
3-(3-methylbut-3-enyl)oxolane-3-carboxylic acid
CID 114473272
3-dodecyloxolane-3-carboxylic acid
CID 63402957
3-[[bis(3-methylbutyl)amino]methyl]oxolane-3-carboxylic acid
CID 107871177
3-[(3,3-difluorocyclobutyl)methyl]oxolane-3-carboxylic acid
CID 131043344
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 79183754
3-[(2-methylpropanoylamino)methyl]oxolane-3-carboxylic acid
CID 165463327

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid?
The IUPAC name of 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid (CID 84655667) is 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid is CSCC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid?
The InChIKey is JDIKIJIYPVTJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-11-5-7(6(8)9)2-3-10-4-7/h2-5H2,1H3,(H,8,9).
What are the key properties of 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid?
3-(methylsulfanylmethyl)oxolane-3-carboxylic acid has a molecular weight of 176.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 84655667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).