3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid

C7H10O7S — CID 88813537

IUPAC3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid
SMILESCCSC(CC(=O)O)OC(=O)OC(=O)O
InChIInChI=1S/C7H10O7S/c1-2-15-5(3-4(8)9)13-7(12)14-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyBGLFVEHRWRLOKW-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.37
Rot. Bonds5

About 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid

3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid (PubChem CID 88813537) has the molecular formula C7H10O7S and a molecular weight of 238.22 g/mol. Its IUPAC name is 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid
PubChem CID88813537
Molecular FormulaC7H10O7S
Molecular Weight238.22 g/mol
Exact Mass238.01
IUPAC Name3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid
SMILESCCSC(CC(=O)O)OC(=O)OC(=O)O
InChIInChI=1S/C7H10O7S/c1-2-15-5(3-4(8)9)13-7(12)14-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyBGLFVEHRWRLOKW-UHFFFAOYSA-N
XLogP1.37
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-ethylsulfanyl-2-oxopropyl) acetate
CID 131862617
dicarboxy carbonate
CID 18671322
[1-ethylsulfanyl-2-[2-ethylsulfanyl-2-(2-methylprop-2-enoyloxy)ethyl]sulfanylethyl] 2-methylprop-2-enoate
CID 174829829
carboxy hydrogen carbonate;ethanol
CID 175149724
carboxy pentyl carbonate
CID 53484270
oxotitanium;propanoic acid
CID 174052944
dicarboxy carbonate;manganese
CID 174775106
O-ethyl ethylsulfanylmethanethioate;propanoic acid
CID 175095142
carboxy (3,4-dimethyl-3-propan-2-ylpentan-2-yl) carbonate
CID 140981056
(3S)-4-carboxyoxy-3-(methylamino)-4-oxobutanoic acid
CID 168861286
propanoic acid;1,1,2,2-tetrachloroethane
CID 21185452
ethoxyethane;3-hydroxybutanoic acid
CID 86729964

Frequently Asked Questions

What is the IUPAC name of 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid?
The IUPAC name of 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid (CID 88813537) is 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid.
What is the SMILES notation for 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid?
The canonical SMILES for 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid is CCSC(CC(=O)O)OC(=O)OC(=O)O.
What is the InChIKey of 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid?
The InChIKey is BGLFVEHRWRLOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7S/c1-2-15-5(3-4(8)9)13-7(12)14-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid?
3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid has a molecular weight of 238.22 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxyoxycarbonyloxy-3-ethylsulfanylpropanoic acid is sourced from PubChem (CID 88813537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).