propanethioic S-acid

C6H12O2S2 — CID 87087684

IUPACpropanethioic S-acid
SMILESCCC(=O)S.CCC(=O)S
InChIInChI=1S/2C3H6OS/c2*1-2-3(4)5/h2*2H2,1H3,(H,4,5)
InChIKeyFKZZNBOZCQQPCL-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.71
Rot. Bonds2

About propanethioic S-acid

propanethioic S-acid (PubChem CID 87087684) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is propanethioic S-acid.

Molecular Properties

Compound Namepropanethioic S-acid
PubChem CID87087684
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Namepropanethioic S-acid
SMILESCCC(=O)S.CCC(=O)S
InChIInChI=1S/2C3H6OS/c2*1-2-3(4)5/h2*2H2,1H3,(H,4,5)
InChIKeyFKZZNBOZCQQPCL-UHFFFAOYSA-N
XLogP1.71
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 propanethioic S-acid?
The IUPAC name of propanethioic S-acid (CID 87087684) is propanethioic S-acid.
What is the SMILES notation for propanethioic S-acid?
The canonical SMILES for propanethioic S-acid is CCC(=O)S.CCC(=O)S.
What is the InChIKey of propanethioic S-acid?
The InChIKey is FKZZNBOZCQQPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6OS/c2*1-2-3(4)5/h2*2H2,1H3,(H,4,5).
What are the key properties of propanethioic S-acid?
propanethioic S-acid has a molecular weight of 180.29 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanethioic S-acid is sourced from PubChem (CID 87087684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).