1-hydroxyprop-2-enylsulfanylmethanedithioic acid

C4H6OS3 — CID 88672613

IUPAC1-hydroxyprop-2-enylsulfanylmethanedithioic acid
SMILESC=CC(O)SC(=S)S
InChIInChI=1S/C4H6OS3/c1-2-3(5)8-4(6)7/h2-3,5H,1H2,(H,6,7)
InChIKeyZIUZVNYMLQZLAV-UHFFFAOYSA-N
MW166.29 g/mol
LogP1.44
Rot. Bonds2

About 1-hydroxyprop-2-enylsulfanylmethanedithioic acid

1-hydroxyprop-2-enylsulfanylmethanedithioic acid (PubChem CID 88672613) has the molecular formula C4H6OS3 and a molecular weight of 166.29 g/mol. Its IUPAC name is 1-hydroxyprop-2-enylsulfanylmethanedithioic acid.

Molecular Properties

Compound Name1-hydroxyprop-2-enylsulfanylmethanedithioic acid
PubChem CID88672613
Molecular FormulaC4H6OS3
Molecular Weight166.29 g/mol
Exact Mass165.96
IUPAC Name1-hydroxyprop-2-enylsulfanylmethanedithioic acid
SMILESC=CC(O)SC(=S)S
InChIInChI=1S/C4H6OS3/c1-2-3(5)8-4(6)7/h2-3,5H,1H2,(H,6,7)
InChIKeyZIUZVNYMLQZLAV-UHFFFAOYSA-N
XLogP1.44
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyprop-2-enylsulfanylmethanedithioic acid?
The IUPAC name of 1-hydroxyprop-2-enylsulfanylmethanedithioic acid (CID 88672613) is 1-hydroxyprop-2-enylsulfanylmethanedithioic acid.
What is the SMILES notation for 1-hydroxyprop-2-enylsulfanylmethanedithioic acid?
The canonical SMILES for 1-hydroxyprop-2-enylsulfanylmethanedithioic acid is C=CC(O)SC(=S)S.
What is the InChIKey of 1-hydroxyprop-2-enylsulfanylmethanedithioic acid?
The InChIKey is ZIUZVNYMLQZLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6OS3/c1-2-3(5)8-4(6)7/h2-3,5H,1H2,(H,6,7).
What are the key properties of 1-hydroxyprop-2-enylsulfanylmethanedithioic acid?
1-hydroxyprop-2-enylsulfanylmethanedithioic acid has a molecular weight of 166.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyprop-2-enylsulfanylmethanedithioic acid is sourced from PubChem (CID 88672613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).