5-butyloxolane-2-thione

C8H14OS — CID 86200059

IUPAC5-butyloxolane-2-thione
SMILESCCCCC1CCC(=S)O1
InChIInChI=1S/C8H14OS/c1-2-3-4-7-5-6-8(10)9-7/h7H,2-6H2,1H3
InChIKeyLLRVMUWTMBYWED-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.68
Rot. Bonds3

About 5-butyloxolane-2-thione

5-butyloxolane-2-thione (PubChem CID 86200059) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 5-butyloxolane-2-thione.

Molecular Properties

Compound Name5-butyloxolane-2-thione
PubChem CID86200059
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name5-butyloxolane-2-thione
SMILESCCCCC1CCC(=S)O1
InChIInChI=1S/C8H14OS/c1-2-3-4-7-5-6-8(10)9-7/h7H,2-6H2,1H3
InChIKeyLLRVMUWTMBYWED-UHFFFAOYSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyloxolane-2-thione?
The IUPAC name of 5-butyloxolane-2-thione (CID 86200059) is 5-butyloxolane-2-thione.
What is the SMILES notation for 5-butyloxolane-2-thione?
The canonical SMILES for 5-butyloxolane-2-thione is CCCCC1CCC(=S)O1.
What is the InChIKey of 5-butyloxolane-2-thione?
The InChIKey is LLRVMUWTMBYWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-3-4-7-5-6-8(10)9-7/h7H,2-6H2,1H3.
What are the key properties of 5-butyloxolane-2-thione?
5-butyloxolane-2-thione has a molecular weight of 158.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyloxolane-2-thione is sourced from PubChem (CID 86200059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).