ethyl 2-(trichloromethyldisulfanyl)acetate

C5H7Cl3O2S2 — CID 71373930

IUPACethyl 2-(trichloromethyldisulfanyl)acetate
SMILESCCOC(=O)CSSC(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O2S2/c1-2-10-4(9)3-11-12-5(6,7)8/h2-3H2,1H3
InChIKeyTUPWNUZHJZAFFM-UHFFFAOYSA-N
MW269.60 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2-(trichloromethyldisulfanyl)acetate

ethyl 2-(trichloromethyldisulfanyl)acetate (PubChem CID 71373930) has the molecular formula C5H7Cl3O2S2 and a molecular weight of 269.60 g/mol. Its IUPAC name is ethyl 2-(trichloromethyldisulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(trichloromethyldisulfanyl)acetate
PubChem CID71373930
Molecular FormulaC5H7Cl3O2S2
Molecular Weight269.60 g/mol
Exact Mass267.90
IUPAC Nameethyl 2-(trichloromethyldisulfanyl)acetate
SMILESCCOC(=O)CSSC(Cl)(Cl)Cl
InChIInChI=1S/C5H7Cl3O2S2/c1-2-10-4(9)3-11-12-5(6,7)8/h2-3H2,1H3
InChIKeyTUPWNUZHJZAFFM-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methoxycarbonyldisulfanyl)acetate
CID 542311
ethyl 2-bromosulfanylacetate
CID 12575404
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
CID 86061361
ethyl 2-(2-hydroxyethylsulfanyl)acetate
CID 11030166
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
ethyl 2-(3-hydroxy-3-methylbutyl)sulfanylacetate
CID 79176458
ethyl 2-chloroacetate
CID 7751
1-ethoxy-1-oxo-2-sulfosulfanylethane
CID 13308351
diethyl 4-chloro-2,2,4-trimethylhexanedioate
CID 131861412
ethyl 2-(1,1,1-trifluoropropan-2-ylsulfanyl)acetate
CID 134832826
potassium;ethyl 2-hydroxyacetate;hydride
CID 174939573

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(trichloromethyldisulfanyl)acetate?
The IUPAC name of ethyl 2-(trichloromethyldisulfanyl)acetate (CID 71373930) is ethyl 2-(trichloromethyldisulfanyl)acetate.
What is the SMILES notation for ethyl 2-(trichloromethyldisulfanyl)acetate?
The canonical SMILES for ethyl 2-(trichloromethyldisulfanyl)acetate is CCOC(=O)CSSC(Cl)(Cl)Cl.
What is the InChIKey of ethyl 2-(trichloromethyldisulfanyl)acetate?
The InChIKey is TUPWNUZHJZAFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl3O2S2/c1-2-10-4(9)3-11-12-5(6,7)8/h2-3H2,1H3.
What are the key properties of ethyl 2-(trichloromethyldisulfanyl)acetate?
ethyl 2-(trichloromethyldisulfanyl)acetate has a molecular weight of 269.60 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(trichloromethyldisulfanyl)acetate is sourced from PubChem (CID 71373930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).