cyclobutene-1-carbothioic S-acid

C5H6OS — CID 87248869

IUPACcyclobutene-1-carbothioic S-acid
SMILESO=C(S)C1=CCC1
InChIInChI=1S/C5H6OS/c6-5(7)4-2-1-3-4/h2H,1,3H2,(H,6,7)
InChIKeyAOUFHACFJLOEBO-UHFFFAOYSA-N
MW114.17 g/mol
LogP1.16
Rot. Bonds1

About cyclobutene-1-carbothioic S-acid

cyclobutene-1-carbothioic S-acid (PubChem CID 87248869) has the molecular formula C5H6OS and a molecular weight of 114.17 g/mol. Its IUPAC name is cyclobutene-1-carbothioic S-acid.

Molecular Properties

Compound Namecyclobutene-1-carbothioic S-acid
PubChem CID87248869
Molecular FormulaC5H6OS
Molecular Weight114.17 g/mol
Exact Mass114.01
IUPAC Namecyclobutene-1-carbothioic S-acid
SMILESO=C(S)C1=CCC1
InChIInChI=1S/C5H6OS/c6-5(7)4-2-1-3-4/h2H,1,3H2,(H,6,7)
InChIKeyAOUFHACFJLOEBO-UHFFFAOYSA-N
XLogP1.16
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.17
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 cyclobutene-1-carbothioic S-acid?
The IUPAC name of cyclobutene-1-carbothioic S-acid (CID 87248869) is cyclobutene-1-carbothioic S-acid.
What is the SMILES notation for cyclobutene-1-carbothioic S-acid?
The canonical SMILES for cyclobutene-1-carbothioic S-acid is O=C(S)C1=CCC1.
What is the InChIKey of cyclobutene-1-carbothioic S-acid?
The InChIKey is AOUFHACFJLOEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6OS/c6-5(7)4-2-1-3-4/h2H,1,3H2,(H,6,7).
What are the key properties of cyclobutene-1-carbothioic S-acid?
cyclobutene-1-carbothioic S-acid has a molecular weight of 114.17 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutene-1-carbothioic S-acid is sourced from PubChem (CID 87248869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).