ethyl 2-methoxycarbonylsulfanylpropanoate

C7H12O4S — CID 122588539

IUPACethyl 2-methoxycarbonylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=O)OC
InChIInChI=1S/C7H12O4S/c1-4-11-6(8)5(2)12-7(9)10-3/h5H,4H2,1-3H3
InChIKeyOZXYNQPXIMJCAS-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.44
Rot. Bonds3

About ethyl 2-methoxycarbonylsulfanylpropanoate

ethyl 2-methoxycarbonylsulfanylpropanoate (PubChem CID 122588539) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is ethyl 2-methoxycarbonylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-methoxycarbonylsulfanylpropanoate
PubChem CID122588539
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Nameethyl 2-methoxycarbonylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=O)OC
InChIInChI=1S/C7H12O4S/c1-4-11-6(8)5(2)12-7(9)10-3/h5H,4H2,1-3H3
InChIKeyOZXYNQPXIMJCAS-UHFFFAOYSA-N
XLogP1.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-methylpropanoylsulfanyl)propanoate
CID 122588373
ethyl 2-carbamohydrazonoylsulfanylpropanoate
CID 77061062
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl 2-methoxycarbonyloxypropanoate
CID 14620012
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-methylpropanoate;pentachloro-λ5-stibane
CID 139244131
methyl 2-acetylsulfanylpropanoate
CID 72585617
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxycarbonylsulfanylpropanoate?
The IUPAC name of ethyl 2-methoxycarbonylsulfanylpropanoate (CID 122588539) is ethyl 2-methoxycarbonylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-methoxycarbonylsulfanylpropanoate?
The canonical SMILES for ethyl 2-methoxycarbonylsulfanylpropanoate is CCOC(=O)C(C)SC(=O)OC.
What is the InChIKey of ethyl 2-methoxycarbonylsulfanylpropanoate?
The InChIKey is OZXYNQPXIMJCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-4-11-6(8)5(2)12-7(9)10-3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-methoxycarbonylsulfanylpropanoate?
ethyl 2-methoxycarbonylsulfanylpropanoate has a molecular weight of 192.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxycarbonylsulfanylpropanoate is sourced from PubChem (CID 122588539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).