ethyl 2-(methoxycarbonyldisulfanyl)acetate

C6H10O4S2 — CID 542311

IUPACethyl 2-(methoxycarbonyldisulfanyl)acetate
SMILESCCOC(=O)CSSC(=O)OC
InChIInChI=1S/C6H10O4S2/c1-3-10-5(7)4-11-12-6(8)9-2/h3-4H2,1-2H3
InChIKeyMHCIBWZYYINJQF-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.70
Rot. Bonds4

About ethyl 2-(methoxycarbonyldisulfanyl)acetate

ethyl 2-(methoxycarbonyldisulfanyl)acetate (PubChem CID 542311) has the molecular formula C6H10O4S2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 2-(methoxycarbonyldisulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(methoxycarbonyldisulfanyl)acetate
PubChem CID542311
Molecular FormulaC6H10O4S2
Molecular Weight210.28 g/mol
Exact Mass210.00
IUPAC Nameethyl 2-(methoxycarbonyldisulfanyl)acetate
SMILESCCOC(=O)CSSC(=O)OC
InChIInChI=1S/C6H10O4S2/c1-3-10-5(7)4-11-12-6(8)9-2/h3-4H2,1-2H3
InChIKeyMHCIBWZYYINJQF-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(trichloromethyldisulfanyl)acetate
CID 71373930
ethyl 2-[2-(2-ethoxy-2-oxoethyl)sulfanylethylsulfanyl]acetate
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CID 12575404
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 2-[3-(2-ethoxy-2-oxoethyl)sulfanylpropylsulfanyl]acetate
CID 121219812
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
methyl (Z)-3-(2-ethoxy-2-oxoethyl)sulfanylprop-2-enoate
CID 25214073
4-O-ethyl 1-O-methyl butanedioate
CID 522068
CID 172843337
CID 172843337
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxycarbonyldisulfanyl)acetate?
The IUPAC name of ethyl 2-(methoxycarbonyldisulfanyl)acetate (CID 542311) is ethyl 2-(methoxycarbonyldisulfanyl)acetate.
What is the SMILES notation for ethyl 2-(methoxycarbonyldisulfanyl)acetate?
The canonical SMILES for ethyl 2-(methoxycarbonyldisulfanyl)acetate is CCOC(=O)CSSC(=O)OC.
What is the InChIKey of ethyl 2-(methoxycarbonyldisulfanyl)acetate?
The InChIKey is MHCIBWZYYINJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S2/c1-3-10-5(7)4-11-12-6(8)9-2/h3-4H2,1-2H3.
What are the key properties of ethyl 2-(methoxycarbonyldisulfanyl)acetate?
ethyl 2-(methoxycarbonyldisulfanyl)acetate has a molecular weight of 210.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxycarbonyldisulfanyl)acetate is sourced from PubChem (CID 542311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).