5-(thiolan-2-yl)pentan-2-one

C9H16OS — CID 59028149

IUPAC5-(thiolan-2-yl)pentan-2-one
SMILESCC(=O)CCCC1CCCS1
InChIInChI=1S/C9H16OS/c1-8(10)4-2-5-9-6-3-7-11-9/h9H,2-7H2,1H3
InChIKeyZLFQGPBECLLHNK-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.64
Rot. Bonds4

About 5-(thiolan-2-yl)pentan-2-one

5-(thiolan-2-yl)pentan-2-one (PubChem CID 59028149) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 5-(thiolan-2-yl)pentan-2-one.

Molecular Properties

Compound Name5-(thiolan-2-yl)pentan-2-one
PubChem CID59028149
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name5-(thiolan-2-yl)pentan-2-one
SMILESCC(=O)CCCC1CCCS1
InChIInChI=1S/C9H16OS/c1-8(10)4-2-5-9-6-3-7-11-9/h9H,2-7H2,1H3
InChIKeyZLFQGPBECLLHNK-UHFFFAOYSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(thiolan-2-yl)pentan-2-one?
The IUPAC name of 5-(thiolan-2-yl)pentan-2-one (CID 59028149) is 5-(thiolan-2-yl)pentan-2-one.
What is the SMILES notation for 5-(thiolan-2-yl)pentan-2-one?
The canonical SMILES for 5-(thiolan-2-yl)pentan-2-one is CC(=O)CCCC1CCCS1.
What is the InChIKey of 5-(thiolan-2-yl)pentan-2-one?
The InChIKey is ZLFQGPBECLLHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-8(10)4-2-5-9-6-3-7-11-9/h9H,2-7H2,1H3.
What are the key properties of 5-(thiolan-2-yl)pentan-2-one?
5-(thiolan-2-yl)pentan-2-one has a molecular weight of 172.29 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thiolan-2-yl)pentan-2-one is sourced from PubChem (CID 59028149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).