5-methoxy-4-methylthiolane-3-carboxylic acid

C7H12O3S — CID 154701917

IUPAC5-methoxy-4-methylthiolane-3-carboxylic acid
SMILESCOC1SCC(C(=O)O)C1C
InChIInChI=1S/C7H12O3S/c1-4-5(6(8)9)3-11-7(4)10-2/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKeySLDQSFAVPMCLDN-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.04
Rot. Bonds2

About 5-methoxy-4-methylthiolane-3-carboxylic acid

5-methoxy-4-methylthiolane-3-carboxylic acid (PubChem CID 154701917) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 5-methoxy-4-methylthiolane-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-4-methylthiolane-3-carboxylic acid
PubChem CID154701917
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name5-methoxy-4-methylthiolane-3-carboxylic acid
SMILESCOC1SCC(C(=O)O)C1C
InChIInChI=1S/C7H12O3S/c1-4-5(6(8)9)3-11-7(4)10-2/h4-5,7H,3H2,1-2H3,(H,8,9)
InChIKeySLDQSFAVPMCLDN-UHFFFAOYSA-N
XLogP1.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

rel-3,4-Dimethyl (3S,4R)-tetrahydro-3,4-thiophenedicarboxylate
CID 13624322
5-Hydroxythiolane-3-carboxylic acid
CID 154826534
(3S,5R)-5-hydroxythiolane-3-carboxylic acid
CID 154826535
(3S,5S)-5-hydroxythiolane-3-carboxylic acid
CID 154826536
5,5-Dihydroxythiolane-3-carboxylic acid
CID 154826537
dimethyl (3S,4S)-thiolane-3,4-dicarboxylate
CID 13624323
S-[(3S,4S)-4-methyl-5-oxooxolan-3-yl] ethanethioate
CID 12118122
3-Acetylthio-2-methoxycarbonylmethylpropanoic acid
CID 12774428
dimethyl (3R,4R)-thiolane-3,4-dicarboxylate
CID 13624321
4-Methoxycarbonylthiolane-3-carboxylic acid
CID 13814309
4-Ethoxycarbonylthiolane-3-carboxylic acid
CID 18952916
4-Butoxycarbonylthiolane-3-carboxylic acid
CID 18953036

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-methylthiolane-3-carboxylic acid?
The IUPAC name of 5-methoxy-4-methylthiolane-3-carboxylic acid (CID 154701917) is 5-methoxy-4-methylthiolane-3-carboxylic acid.
What is the SMILES notation for 5-methoxy-4-methylthiolane-3-carboxylic acid?
The canonical SMILES for 5-methoxy-4-methylthiolane-3-carboxylic acid is COC1SCC(C(=O)O)C1C.
What is the InChIKey of 5-methoxy-4-methylthiolane-3-carboxylic acid?
The InChIKey is SLDQSFAVPMCLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-4-5(6(8)9)3-11-7(4)10-2/h4-5,7H,3H2,1-2H3,(H,8,9).
What are the key properties of 5-methoxy-4-methylthiolane-3-carboxylic acid?
5-methoxy-4-methylthiolane-3-carboxylic acid has a molecular weight of 176.24 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methylthiolane-3-carboxylic acid is sourced from PubChem (CID 154701917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).