6-(sulfanylmethyl)oxane-3-carboxylic acid

C7H12O3S — CID 134423964

IUPAC6-(sulfanylmethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1CCC(CS)OC1
InChIInChI=1S/C7H12O3S/c8-7(9)5-1-2-6(4-11)10-3-5/h5-6,11H,1-4H2,(H,8,9)
InChIKeySYGGTICXTDYHIV-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.80
Rot. Bonds2

About 6-(sulfanylmethyl)oxane-3-carboxylic acid

6-(sulfanylmethyl)oxane-3-carboxylic acid (PubChem CID 134423964) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 6-(sulfanylmethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name6-(sulfanylmethyl)oxane-3-carboxylic acid
PubChem CID134423964
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name6-(sulfanylmethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1CCC(CS)OC1
InChIInChI=1S/C7H12O3S/c8-7(9)5-1-2-6(4-11)10-3-5/h5-6,11H,1-4H2,(H,8,9)
InChIKeySYGGTICXTDYHIV-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(sulfanylmethyl)oxane-3-carboxylic acid?
The IUPAC name of 6-(sulfanylmethyl)oxane-3-carboxylic acid (CID 134423964) is 6-(sulfanylmethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 6-(sulfanylmethyl)oxane-3-carboxylic acid?
The canonical SMILES for 6-(sulfanylmethyl)oxane-3-carboxylic acid is O=C(O)C1CCC(CS)OC1.
What is the InChIKey of 6-(sulfanylmethyl)oxane-3-carboxylic acid?
The InChIKey is SYGGTICXTDYHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c8-7(9)5-1-2-6(4-11)10-3-5/h5-6,11H,1-4H2,(H,8,9).
What are the key properties of 6-(sulfanylmethyl)oxane-3-carboxylic acid?
6-(sulfanylmethyl)oxane-3-carboxylic acid has a molecular weight of 176.24 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(sulfanylmethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 134423964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).