5-butylsulfanyl-5-propyloxolan-2-one

C11H20O2S — CID 3078221

IUPAC5-butylsulfanyl-5-propyloxolan-2-one
SMILESCCCCSC1(CCC)CCC(=O)O1
InChIInChI=1S/C11H20O2S/c1-3-5-9-14-11(7-4-2)8-6-10(12)13-11/h3-9H2,1-2H3
InChIKeyFBPHPJSLOHKFCP-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.35
Rot. Bonds6

About 5-butylsulfanyl-5-propyloxolan-2-one

5-butylsulfanyl-5-propyloxolan-2-one (PubChem CID 3078221) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 5-butylsulfanyl-5-propyloxolan-2-one.

Molecular Properties

Compound Name5-butylsulfanyl-5-propyloxolan-2-one
PubChem CID3078221
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name5-butylsulfanyl-5-propyloxolan-2-one
SMILESCCCCSC1(CCC)CCC(=O)O1
InChIInChI=1S/C11H20O2S/c1-3-5-9-14-11(7-4-2)8-6-10(12)13-11/h3-9H2,1-2H3
InChIKeyFBPHPJSLOHKFCP-UHFFFAOYSA-N
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-5-propyloxolan-2-one?
The IUPAC name of 5-butylsulfanyl-5-propyloxolan-2-one (CID 3078221) is 5-butylsulfanyl-5-propyloxolan-2-one.
What is the SMILES notation for 5-butylsulfanyl-5-propyloxolan-2-one?
The canonical SMILES for 5-butylsulfanyl-5-propyloxolan-2-one is CCCCSC1(CCC)CCC(=O)O1.
What is the InChIKey of 5-butylsulfanyl-5-propyloxolan-2-one?
The InChIKey is FBPHPJSLOHKFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-3-5-9-14-11(7-4-2)8-6-10(12)13-11/h3-9H2,1-2H3.
What are the key properties of 5-butylsulfanyl-5-propyloxolan-2-one?
5-butylsulfanyl-5-propyloxolan-2-one has a molecular weight of 216.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-5-propyloxolan-2-one is sourced from PubChem (CID 3078221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).