ethyl 2-(2-methylsulfonylethylsulfanyl)acetate

C7H14O4S2 — CID 60672364

IUPACethyl 2-(2-methylsulfonylethylsulfanyl)acetate
SMILESCCOC(=O)CSCCS(C)(=O)=O
InChIInChI=1S/C7H14O4S2/c1-3-11-7(8)6-12-4-5-13(2,9)10/h3-6H2,1-2H3
InChIKeyVNJCKOCAAZBQHO-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.33
Rot. Bonds6

About ethyl 2-(2-methylsulfonylethylsulfanyl)acetate

ethyl 2-(2-methylsulfonylethylsulfanyl)acetate (PubChem CID 60672364) has the molecular formula C7H14O4S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-(2-methylsulfonylethylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylsulfonylethylsulfanyl)acetate
PubChem CID60672364
Molecular FormulaC7H14O4S2
Molecular Weight226.32 g/mol
Exact Mass226.03
IUPAC Nameethyl 2-(2-methylsulfonylethylsulfanyl)acetate
SMILESCCOC(=O)CSCCS(C)(=O)=O
InChIInChI=1S/C7H14O4S2/c1-3-11-7(8)6-12-4-5-13(2,9)10/h3-6H2,1-2H3
InChIKeyVNJCKOCAAZBQHO-UHFFFAOYSA-N
XLogP0.33
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
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ethyl 2-(2-hydroxyethylsulfanyl)acetate
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ethyl 3-methylsulfonylpropanoate
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ethyl 2-(2-phosphonooxyethylsulfanyl)acetate
CID 88896715
1-ethoxy-1-oxo-2-sulfosulfanylethane
CID 13308351
1-(2-methylsulfonylethylsulfanyl)pentan-2-one
CID 63660108
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
ethyl 2-(7-fluoroheptylsulfanyl)acetate
CID 123512588
ethyl 2-(6-fluorohexylsulfanyl)acetate
CID 123471826
ethyl propanoate;methanesulfonic acid
CID 159764839
CID 44549592
CID 44549592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylsulfonylethylsulfanyl)acetate?
The IUPAC name of ethyl 2-(2-methylsulfonylethylsulfanyl)acetate (CID 60672364) is ethyl 2-(2-methylsulfonylethylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(2-methylsulfonylethylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(2-methylsulfonylethylsulfanyl)acetate is CCOC(=O)CSCCS(C)(=O)=O.
What is the InChIKey of ethyl 2-(2-methylsulfonylethylsulfanyl)acetate?
The InChIKey is VNJCKOCAAZBQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S2/c1-3-11-7(8)6-12-4-5-13(2,9)10/h3-6H2,1-2H3.
What are the key properties of ethyl 2-(2-methylsulfonylethylsulfanyl)acetate?
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate has a molecular weight of 226.32 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylsulfonylethylsulfanyl)acetate is sourced from PubChem (CID 60672364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).