5-propan-2-ylthiolan-3-one

C7H12OS — CID 588909

IUPAC5-propan-2-ylthiolan-3-one
SMILESCC(C)C1CC(=O)CS1
InChIInChI=1S/C7H12OS/c1-5(2)7-3-6(8)4-9-7/h5,7H,3-4H2,1-2H3
InChIKeyZMMJGZLCIJRYDL-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.72
Rot. Bonds1

About 5-propan-2-ylthiolan-3-one

5-propan-2-ylthiolan-3-one (PubChem CID 588909) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 5-propan-2-ylthiolan-3-one.

Molecular Properties

Compound Name5-propan-2-ylthiolan-3-one
PubChem CID588909
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name5-propan-2-ylthiolan-3-one
SMILESCC(C)C1CC(=O)CS1
InChIInChI=1S/C7H12OS/c1-5(2)7-3-6(8)4-9-7/h5,7H,3-4H2,1-2H3
InChIKeyZMMJGZLCIJRYDL-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-ylthiolan-3-one?
The IUPAC name of 5-propan-2-ylthiolan-3-one (CID 588909) is 5-propan-2-ylthiolan-3-one.
What is the SMILES notation for 5-propan-2-ylthiolan-3-one?
The canonical SMILES for 5-propan-2-ylthiolan-3-one is CC(C)C1CC(=O)CS1.
What is the InChIKey of 5-propan-2-ylthiolan-3-one?
The InChIKey is ZMMJGZLCIJRYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-5(2)7-3-6(8)4-9-7/h5,7H,3-4H2,1-2H3.
What are the key properties of 5-propan-2-ylthiolan-3-one?
5-propan-2-ylthiolan-3-one has a molecular weight of 144.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylthiolan-3-one is sourced from PubChem (CID 588909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).