prop-2-enoxysulfanylmethanethioic S-acid

C4H6O2S2 — CID 173314581

IUPACprop-2-enoxysulfanylmethanethioic S-acid
SMILESC=CCOSC(=O)S
InChIInChI=1S/C4H6O2S2/c1-2-3-6-8-4(5)7/h2H,1,3H2,(H,5,7)
InChIKeyFPXAYHMODKRVPY-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.89
Rot. Bonds3

About prop-2-enoxysulfanylmethanethioic S-acid

prop-2-enoxysulfanylmethanethioic S-acid (PubChem CID 173314581) has the molecular formula C4H6O2S2 and a molecular weight of 150.22 g/mol. Its IUPAC name is prop-2-enoxysulfanylmethanethioic S-acid.

Molecular Properties

Compound Nameprop-2-enoxysulfanylmethanethioic S-acid
PubChem CID173314581
Molecular FormulaC4H6O2S2
Molecular Weight150.22 g/mol
Exact Mass149.98
IUPAC Nameprop-2-enoxysulfanylmethanethioic S-acid
SMILESC=CCOSC(=O)S
InChIInChI=1S/C4H6O2S2/c1-2-3-6-8-4(5)7/h2H,1,3H2,(H,5,7)
InChIKeyFPXAYHMODKRVPY-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoxysulfanylmethanethioic S-acid?
The IUPAC name of prop-2-enoxysulfanylmethanethioic S-acid (CID 173314581) is prop-2-enoxysulfanylmethanethioic S-acid.
What is the SMILES notation for prop-2-enoxysulfanylmethanethioic S-acid?
The canonical SMILES for prop-2-enoxysulfanylmethanethioic S-acid is C=CCOSC(=O)S.
What is the InChIKey of prop-2-enoxysulfanylmethanethioic S-acid?
The InChIKey is FPXAYHMODKRVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S2/c1-2-3-6-8-4(5)7/h2H,1,3H2,(H,5,7).
What are the key properties of prop-2-enoxysulfanylmethanethioic S-acid?
prop-2-enoxysulfanylmethanethioic S-acid has a molecular weight of 150.22 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoxysulfanylmethanethioic S-acid is sourced from PubChem (CID 173314581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).