methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate

C9H16O3S2 — CID 134606536

IUPACmethyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
SMILESCOC(=O)C1CCC(CSSC)OC1
InChIInChI=1S/C9H16O3S2/c1-11-9(10)7-3-4-8(12-5-7)6-14-13-2/h7-8H,3-6H2,1-2H3
InChIKeyOCQNXBRKFSVMHQ-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.97
Rot. Bonds4

About methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate

methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate (PubChem CID 134606536) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
PubChem CID134606536
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Namemethyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate
SMILESCOC(=O)C1CCC(CSSC)OC1
InChIInChI=1S/C9H16O3S2/c1-11-9(10)7-3-4-8(12-5-7)6-14-13-2/h7-8H,3-6H2,1-2H3
InChIKeyOCQNXBRKFSVMHQ-UHFFFAOYSA-N
XLogP1.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate?
The IUPAC name of methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate (CID 134606536) is methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate.
What is the SMILES notation for methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate?
The canonical SMILES for methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate is COC(=O)C1CCC(CSSC)OC1.
What is the InChIKey of methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate?
The InChIKey is OCQNXBRKFSVMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-11-9(10)7-3-4-8(12-5-7)6-14-13-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate?
methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate has a molecular weight of 236.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(methyldisulfanyl)methyl]oxane-3-carboxylate is sourced from PubChem (CID 134606536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).