butoxymethanedithioic acid;propanoic acid

C8H16O3S2 — CID 174237104

IUPACbutoxymethanedithioic acid;propanoic acid
SMILESCCC(=O)O.CCCCOC(=S)S
InChIInChI=1S/C5H10OS2.C3H6O2/c1-2-3-4-6-5(7)8;1-2-3(4)5/h2-4H2,1H3,(H,7,8);2H2,1H3,(H,4,5)
InChIKeyLZTOTRAKXMPTON-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.50
Rot. Bonds4

About butoxymethanedithioic acid;propanoic acid

butoxymethanedithioic acid;propanoic acid (PubChem CID 174237104) has the molecular formula C8H16O3S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is butoxymethanedithioic acid;propanoic acid.

Molecular Properties

Compound Namebutoxymethanedithioic acid;propanoic acid
PubChem CID174237104
Molecular FormulaC8H16O3S2
Molecular Weight224.35 g/mol
Exact Mass224.05
IUPAC Namebutoxymethanedithioic acid;propanoic acid
SMILESCCC(=O)O.CCCCOC(=S)S
InChIInChI=1S/C5H10OS2.C3H6O2/c1-2-3-4-6-5(7)8;1-2-3(4)5/h2-4H2,1H3,(H,7,8);2H2,1H3,(H,4,5)
InChIKeyLZTOTRAKXMPTON-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

calcium;butoxymethanedithioic acid;hydride
CID 173442028
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
CID 87972145
CID 87972145
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
butyl hydrogen carbonate
CID 157271096
octyl propanoate;propanoic acid
CID 87090257
3-butoxy-3-oxopropanoic acid
CID 21201188
4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
CID 88519335
azane;dodecyl propanoate;propanoic acid
CID 87327250
carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
decane;propanoic acid
CID 158826686
calcium;butyl hydrogen carbonate;hydride
CID 173385932

Frequently Asked Questions

What is the IUPAC name of butoxymethanedithioic acid;propanoic acid?
The IUPAC name of butoxymethanedithioic acid;propanoic acid (CID 174237104) is butoxymethanedithioic acid;propanoic acid.
What is the SMILES notation for butoxymethanedithioic acid;propanoic acid?
The canonical SMILES for butoxymethanedithioic acid;propanoic acid is CCC(=O)O.CCCCOC(=S)S.
What is the InChIKey of butoxymethanedithioic acid;propanoic acid?
The InChIKey is LZTOTRAKXMPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS2.C3H6O2/c1-2-3-4-6-5(7)8;1-2-3(4)5/h2-4H2,1H3,(H,7,8);2H2,1H3,(H,4,5).
What are the key properties of butoxymethanedithioic acid;propanoic acid?
butoxymethanedithioic acid;propanoic acid has a molecular weight of 224.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxymethanedithioic acid;propanoic acid is sourced from PubChem (CID 174237104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).