5-benzyl-3-butan-2-ylthiolan-2-one

C15H20OS — CID 10014925

IUPAC5-benzyl-3-butan-2-ylthiolan-2-one
SMILESCCC(C)C1CC(Cc2ccccc2)SC1=O
InChIInChI=1S/C15H20OS/c1-3-11(2)14-10-13(17-15(14)16)9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3
InChIKeyBGCYZMXAVKUSEX-UHFFFAOYSA-N
MW248.39 g/mol
LogP3.92
Rot. Bonds4

About 5-benzyl-3-butan-2-ylthiolan-2-one

5-benzyl-3-butan-2-ylthiolan-2-one (PubChem CID 10014925) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 5-benzyl-3-butan-2-ylthiolan-2-one.

Molecular Properties

Compound Name5-benzyl-3-butan-2-ylthiolan-2-one
PubChem CID10014925
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name5-benzyl-3-butan-2-ylthiolan-2-one
SMILESCCC(C)C1CC(Cc2ccccc2)SC1=O
InChIInChI=1S/C15H20OS/c1-3-11(2)14-10-13(17-15(14)16)9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3
InChIKeyBGCYZMXAVKUSEX-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-butan-2-ylthiolan-2-one?
The IUPAC name of 5-benzyl-3-butan-2-ylthiolan-2-one (CID 10014925) is 5-benzyl-3-butan-2-ylthiolan-2-one.
What is the SMILES notation for 5-benzyl-3-butan-2-ylthiolan-2-one?
The canonical SMILES for 5-benzyl-3-butan-2-ylthiolan-2-one is CCC(C)C1CC(Cc2ccccc2)SC1=O.
What is the InChIKey of 5-benzyl-3-butan-2-ylthiolan-2-one?
The InChIKey is BGCYZMXAVKUSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-3-11(2)14-10-13(17-15(14)16)9-12-7-5-4-6-8-12/h4-8,11,13-14H,3,9-10H2,1-2H3.
What are the key properties of 5-benzyl-3-butan-2-ylthiolan-2-one?
5-benzyl-3-butan-2-ylthiolan-2-one has a molecular weight of 248.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-butan-2-ylthiolan-2-one is sourced from PubChem (CID 10014925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).