methyl 2-(trisulfanyl)acetate

C3H6O2S3 — CID 89117712

IUPACmethyl 2-(trisulfanyl)acetate
SMILESCOC(=O)CSSS
InChIInChI=1S/C3H6O2S3/c1-5-3(4)2-7-8-6/h6H,2H2,1H3
InChIKeyQUFVODJTOKFNKA-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.39
Rot. Bonds3

About methyl 2-(trisulfanyl)acetate

methyl 2-(trisulfanyl)acetate (PubChem CID 89117712) has the molecular formula C3H6O2S3 and a molecular weight of 170.28 g/mol. Its IUPAC name is methyl 2-(trisulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(trisulfanyl)acetate
PubChem CID89117712
Molecular FormulaC3H6O2S3
Molecular Weight170.28 g/mol
Exact Mass169.95
IUPAC Namemethyl 2-(trisulfanyl)acetate
SMILESCOC(=O)CSSS
InChIInChI=1S/C3H6O2S3/c1-5-3(4)2-7-8-6/h6H,2H2,1H3
InChIKeyQUFVODJTOKFNKA-UHFFFAOYSA-N
XLogP1.39
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(trisulfanyl)acetate?
The IUPAC name of methyl 2-(trisulfanyl)acetate (CID 89117712) is methyl 2-(trisulfanyl)acetate.
What is the SMILES notation for methyl 2-(trisulfanyl)acetate?
The canonical SMILES for methyl 2-(trisulfanyl)acetate is COC(=O)CSSS.
What is the InChIKey of methyl 2-(trisulfanyl)acetate?
The InChIKey is QUFVODJTOKFNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S3/c1-5-3(4)2-7-8-6/h6H,2H2,1H3.
What are the key properties of methyl 2-(trisulfanyl)acetate?
methyl 2-(trisulfanyl)acetate has a molecular weight of 170.28 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trisulfanyl)acetate is sourced from PubChem (CID 89117712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).