3-propanoylthiolan-2-one

C7H10O2S — CID 134879484

IUPAC3-propanoylthiolan-2-one
SMILESCCC(=O)C1CCSC1=O
InChIInChI=1S/C7H10O2S/c1-2-6(8)5-3-4-10-7(5)9/h5H,2-4H2,1H3
InChIKeyUHFGSOZVUBPJQE-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.25
Rot. Bonds2

About 3-propanoylthiolan-2-one

3-propanoylthiolan-2-one (PubChem CID 134879484) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 3-propanoylthiolan-2-one.

Molecular Properties

Compound Name3-propanoylthiolan-2-one
PubChem CID134879484
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name3-propanoylthiolan-2-one
SMILESCCC(=O)C1CCSC1=O
InChIInChI=1S/C7H10O2S/c1-2-6(8)5-3-4-10-7(5)9/h5H,2-4H2,1H3
InChIKeyUHFGSOZVUBPJQE-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propanoylthiolan-2-one?
The IUPAC name of 3-propanoylthiolan-2-one (CID 134879484) is 3-propanoylthiolan-2-one.
What is the SMILES notation for 3-propanoylthiolan-2-one?
The canonical SMILES for 3-propanoylthiolan-2-one is CCC(=O)C1CCSC1=O.
What is the InChIKey of 3-propanoylthiolan-2-one?
The InChIKey is UHFGSOZVUBPJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-2-6(8)5-3-4-10-7(5)9/h5H,2-4H2,1H3.
What are the key properties of 3-propanoylthiolan-2-one?
3-propanoylthiolan-2-one has a molecular weight of 158.22 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoylthiolan-2-one is sourced from PubChem (CID 134879484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).