methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate

C6H12O3S2 — CID 91703918

IUPACmethyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate
SMILESCOC(=O)C(OC)SCCS
InChIInChI=1S/C6H12O3S2/c1-8-5(7)6(9-2)11-4-3-10/h6,10H,3-4H2,1-2H3
InChIKeyAHTWKJWJBNDQJL-UHFFFAOYSA-N
MW196.29 g/mol
LogP0.79
Rot. Bonds5

About methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate

methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate (PubChem CID 91703918) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate
PubChem CID91703918
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC Namemethyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate
SMILESCOC(=O)C(OC)SCCS
InChIInChI=1S/C6H12O3S2/c1-8-5(7)6(9-2)11-4-3-10/h6,10H,3-4H2,1-2H3
InChIKeyAHTWKJWJBNDQJL-UHFFFAOYSA-N
XLogP0.79
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-methoxy-2-(2-sulfanylethylsulfanyl)acetate?
The IUPAC name of methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate (CID 91703918) is methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate.
What is the SMILES notation for methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate?
The canonical SMILES for methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate is COC(=O)C(OC)SCCS.
What is the InChIKey of methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate?
The InChIKey is AHTWKJWJBNDQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S2/c1-8-5(7)6(9-2)11-4-3-10/h6,10H,3-4H2,1-2H3.
What are the key properties of methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate?
methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate has a molecular weight of 196.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-2-(2-sulfanylethylsulfanyl)acetate is sourced from PubChem (CID 91703918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).