methyl 2-(disulfanyl)acetate

C3H6O2S2 — CID 87673720

IUPACmethyl 2-(disulfanyl)acetate
SMILESCOC(=O)CSS
InChIInChI=1S/C3H6O2S2/c1-5-3(4)2-7-6/h6H,2H2,1H3
InChIKeyJIOOHDOCUCBCGH-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.74
Rot. Bonds2

About methyl 2-(disulfanyl)acetate

methyl 2-(disulfanyl)acetate (PubChem CID 87673720) has the molecular formula C3H6O2S2 and a molecular weight of 138.21 g/mol. Its IUPAC name is methyl 2-(disulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(disulfanyl)acetate
PubChem CID87673720
Molecular FormulaC3H6O2S2
Molecular Weight138.21 g/mol
Exact Mass137.98
IUPAC Namemethyl 2-(disulfanyl)acetate
SMILESCOC(=O)CSS
InChIInChI=1S/C3H6O2S2/c1-5-3(4)2-7-6/h6H,2H2,1H3
InChIKeyJIOOHDOCUCBCGH-UHFFFAOYSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(disulfanyl)acetate?
The IUPAC name of methyl 2-(disulfanyl)acetate (CID 87673720) is methyl 2-(disulfanyl)acetate.
What is the SMILES notation for methyl 2-(disulfanyl)acetate?
The canonical SMILES for methyl 2-(disulfanyl)acetate is COC(=O)CSS.
What is the InChIKey of methyl 2-(disulfanyl)acetate?
The InChIKey is JIOOHDOCUCBCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S2/c1-5-3(4)2-7-6/h6H,2H2,1H3.
What are the key properties of methyl 2-(disulfanyl)acetate?
methyl 2-(disulfanyl)acetate has a molecular weight of 138.21 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(disulfanyl)acetate is sourced from PubChem (CID 87673720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).