1-sulfanylpentane-2,4-dione

C5H8O2S — CID 45085416

IUPAC1-sulfanylpentane-2,4-dione
SMILESCC(=O)CC(=O)CS
InChIInChI=1S/C5H8O2S/c1-4(6)2-5(7)3-8/h8H,2-3H2,1H3
InChIKeyOKEUZZYTBCEWBT-UHFFFAOYSA-N
MW132.18 g/mol
LogP0.46
Rot. Bonds3

About 1-sulfanylpentane-2,4-dione

1-sulfanylpentane-2,4-dione (PubChem CID 45085416) has the molecular formula C5H8O2S and a molecular weight of 132.18 g/mol. Its IUPAC name is 1-sulfanylpentane-2,4-dione.

Molecular Properties

Compound Name1-sulfanylpentane-2,4-dione
PubChem CID45085416
Molecular FormulaC5H8O2S
Molecular Weight132.18 g/mol
Exact Mass132.02
IUPAC Name1-sulfanylpentane-2,4-dione
SMILESCC(=O)CC(=O)CS
InChIInChI=1S/C5H8O2S/c1-4(6)2-5(7)3-8/h8H,2-3H2,1H3
InChIKeyOKEUZZYTBCEWBT-UHFFFAOYSA-N
XLogP0.46
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.18
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylpentane-2,4-dione?
The IUPAC name of 1-sulfanylpentane-2,4-dione (CID 45085416) is 1-sulfanylpentane-2,4-dione.
What is the SMILES notation for 1-sulfanylpentane-2,4-dione?
The canonical SMILES for 1-sulfanylpentane-2,4-dione is CC(=O)CC(=O)CS.
What is the InChIKey of 1-sulfanylpentane-2,4-dione?
The InChIKey is OKEUZZYTBCEWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S/c1-4(6)2-5(7)3-8/h8H,2-3H2,1H3.
What are the key properties of 1-sulfanylpentane-2,4-dione?
1-sulfanylpentane-2,4-dione has a molecular weight of 132.18 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpentane-2,4-dione is sourced from PubChem (CID 45085416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).