3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid

C6H12O3S3 — CID 88857685

IUPAC3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid
SMILESCCOC(=S)SCCCS(=O)O
InChIInChI=1S/C6H12O3S3/c1-2-9-6(10)11-4-3-5-12(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyIKFPCZLQOBRQLN-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.65
Rot. Bonds5

About 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid

3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid (PubChem CID 88857685) has the molecular formula C6H12O3S3 and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid.

Molecular Properties

Compound Name3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid
PubChem CID88857685
Molecular FormulaC6H12O3S3
Molecular Weight228.36 g/mol
Exact Mass227.99
IUPAC Name3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid
SMILESCCOC(=S)SCCCS(=O)O
InChIInChI=1S/C6H12O3S3/c1-2-9-6(10)11-4-3-5-12(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyIKFPCZLQOBRQLN-UHFFFAOYSA-N
XLogP1.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Potassium 3-[(ethoxythioxomethyl)thio]propanesulphonate
CID 23662582
1-Propanesulfonic acid, 3-((ethoxythioxomethyl)thio)-
CID 3022600
Sodium 3-((ethoxycarbonothioyl)thio)propane-1-sulfonate
CID 44149802
O-ethyl 2-propylsulfonylethanethioate
CID 25215943
3-(Ethoxysulfanylmethylsulfanyl)propane-1-sulfonic acid
CID 152593894
Potassium;3-ethoxycarbothioylsulfanylpropane-1-sulfonic acid;hydride
CID 173035090
O-propyl 2-methylsulfonylethanethioate
CID 175338506
2-Ethoxycarbothioylsulfanylethanesulfonic acid
CID 14151324
CID 87219112
CID 87219112
2-(2-Ethylsulfanylethoxy)ethanesulfinic acid
CID 140919024
3-(Ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid
CID 141095908
O-ethyl 3-sulfinooxypropylsulfanylmethanethioate
CID 154983143

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid?
The IUPAC name of 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid (CID 88857685) is 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid.
What is the SMILES notation for 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid?
The canonical SMILES for 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid is CCOC(=S)SCCCS(=O)O.
What is the InChIKey of 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid?
The InChIKey is IKFPCZLQOBRQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S3/c1-2-9-6(10)11-4-3-5-12(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid?
3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid has a molecular weight of 228.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbothioylsulfanylpropane-1-sulfinic acid is sourced from PubChem (CID 88857685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).