ethoxymethanedithioic acid;2-sulfanylpropanoic acid

C6H12O3S3 — CID 158327861

IUPACethoxymethanedithioic acid;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.CCOC(=S)S
InChIInChI=1S/C3H6O2S.C3H6OS2/c1-2(6)3(4)5;1-2-4-3(5)6/h2,6H,1H3,(H,4,5);2H2,1H3,(H,5,6)
InChIKeyGPQBXMJXORHLFA-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.63
Rot. Bonds2

About ethoxymethanedithioic acid;2-sulfanylpropanoic acid

ethoxymethanedithioic acid;2-sulfanylpropanoic acid (PubChem CID 158327861) has the molecular formula C6H12O3S3 and a molecular weight of 228.36 g/mol. Its IUPAC name is ethoxymethanedithioic acid;2-sulfanylpropanoic acid.

Molecular Properties

Compound Nameethoxymethanedithioic acid;2-sulfanylpropanoic acid
PubChem CID158327861
Molecular FormulaC6H12O3S3
Molecular Weight228.36 g/mol
Exact Mass227.99
IUPAC Nameethoxymethanedithioic acid;2-sulfanylpropanoic acid
SMILESCC(S)C(=O)O.CCOC(=S)S
InChIInChI=1S/C3H6O2S.C3H6OS2/c1-2(6)3(4)5;1-2-4-3(5)6/h2,6H,1H3,(H,4,5);2H2,1H3,(H,5,6)
InChIKeyGPQBXMJXORHLFA-UHFFFAOYSA-N
XLogP1.63
TPSA46.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(ethoxymethanedithioic acid);ruthenium(2+)
CID 50910321
ethoxymethanedithioic acid
CID 8823
ethoxymethanedithioic acid;nickel
CID 54611890
tetrakis(ethoxymethanedithioic acid);sulfane
CID 173034920
CID 131880811
CID 131880811
bis(ethoxymethanedithioic acid);sulfane
CID 88801631
sodium;ethoxymethanedithioic acid;hydride
CID 173025447
CID 162340121
CID 162340121
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
ethoxymethanedithioic acid;hexadecane;zinc
CID 87550227
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435

Frequently Asked Questions

What is the IUPAC name of ethoxymethanedithioic acid;2-sulfanylpropanoic acid?
The IUPAC name of ethoxymethanedithioic acid;2-sulfanylpropanoic acid (CID 158327861) is ethoxymethanedithioic acid;2-sulfanylpropanoic acid.
What is the SMILES notation for ethoxymethanedithioic acid;2-sulfanylpropanoic acid?
The canonical SMILES for ethoxymethanedithioic acid;2-sulfanylpropanoic acid is CC(S)C(=O)O.CCOC(=S)S.
What is the InChIKey of ethoxymethanedithioic acid;2-sulfanylpropanoic acid?
The InChIKey is GPQBXMJXORHLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S.C3H6OS2/c1-2(6)3(4)5;1-2-4-3(5)6/h2,6H,1H3,(H,4,5);2H2,1H3,(H,5,6).
What are the key properties of ethoxymethanedithioic acid;2-sulfanylpropanoic acid?
ethoxymethanedithioic acid;2-sulfanylpropanoic acid has a molecular weight of 228.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethanedithioic acid;2-sulfanylpropanoic acid is sourced from PubChem (CID 158327861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).