6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid

C8H14O3S2 — CID 134423785

IUPAC6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid
SMILESCSSCC1CCC(C(=O)O)CO1
InChIInChI=1S/C8H14O3S2/c1-12-13-5-7-3-2-6(4-11-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyAYZWBRDYUUMDOR-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.88
Rot. Bonds4

About 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid

6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid (PubChem CID 134423785) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid
PubChem CID134423785
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid
SMILESCSSCC1CCC(C(=O)O)CO1
InChIInChI=1S/C8H14O3S2/c1-12-13-5-7-3-2-6(4-11-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyAYZWBRDYUUMDOR-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid (CID 134423785) is 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid is CSSCC1CCC(C(=O)O)CO1.
What is the InChIKey of 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid?
The InChIKey is AYZWBRDYUUMDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-12-13-5-7-3-2-6(4-11-7)8(9)10/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid?
6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid has a molecular weight of 222.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(methyldisulfanyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 134423785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).