2,5,5-trimethylthiolan-3-one

C7H12OS — CID 58288946

IUPAC2,5,5-trimethylthiolan-3-one
SMILESCC1SC(C)(C)CC1=O
InChIInChI=1S/C7H12OS/c1-5-6(8)4-7(2,3)9-5/h5H,4H2,1-3H3
InChIKeyBMJGNBJCWWDXAR-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.86
Rot. Bonds

About 2,5,5-trimethylthiolan-3-one

2,5,5-trimethylthiolan-3-one (PubChem CID 58288946) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2,5,5-trimethylthiolan-3-one.

Molecular Properties

Compound Name2,5,5-trimethylthiolan-3-one
PubChem CID58288946
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2,5,5-trimethylthiolan-3-one
SMILESCC1SC(C)(C)CC1=O
InChIInChI=1S/C7H12OS/c1-5-6(8)4-7(2,3)9-5/h5H,4H2,1-3H3
InChIKeyBMJGNBJCWWDXAR-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylthiolan-3-one?
The IUPAC name of 2,5,5-trimethylthiolan-3-one (CID 58288946) is 2,5,5-trimethylthiolan-3-one.
What is the SMILES notation for 2,5,5-trimethylthiolan-3-one?
The canonical SMILES for 2,5,5-trimethylthiolan-3-one is CC1SC(C)(C)CC1=O.
What is the InChIKey of 2,5,5-trimethylthiolan-3-one?
The InChIKey is BMJGNBJCWWDXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-5-6(8)4-7(2,3)9-5/h5H,4H2,1-3H3.
What are the key properties of 2,5,5-trimethylthiolan-3-one?
2,5,5-trimethylthiolan-3-one has a molecular weight of 144.24 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylthiolan-3-one is sourced from PubChem (CID 58288946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).