5-hexyloxolane-2-thione

C10H18OS — CID 543411

IUPAC5-hexyloxolane-2-thione
SMILESCCCCCCC1CCC(=S)O1
InChIInChI=1S/C10H18OS/c1-2-3-4-5-6-9-7-8-10(12)11-9/h9H,2-8H2,1H3
InChIKeyCKNOALIUNQWQNB-UHFFFAOYSA-N
MW186.32 g/mol
LogP3.46
Rot. Bonds5

About 5-hexyloxolane-2-thione

5-hexyloxolane-2-thione (PubChem CID 543411) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is 5-hexyloxolane-2-thione.

Molecular Properties

Compound Name5-hexyloxolane-2-thione
PubChem CID543411
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name5-hexyloxolane-2-thione
SMILESCCCCCCC1CCC(=S)O1
InChIInChI=1S/C10H18OS/c1-2-3-4-5-6-9-7-8-10(12)11-9/h9H,2-8H2,1H3
InChIKeyCKNOALIUNQWQNB-UHFFFAOYSA-N
XLogP3.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hexyloxolane-2-thione?
The IUPAC name of 5-hexyloxolane-2-thione (CID 543411) is 5-hexyloxolane-2-thione.
What is the SMILES notation for 5-hexyloxolane-2-thione?
The canonical SMILES for 5-hexyloxolane-2-thione is CCCCCCC1CCC(=S)O1.
What is the InChIKey of 5-hexyloxolane-2-thione?
The InChIKey is CKNOALIUNQWQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18OS/c1-2-3-4-5-6-9-7-8-10(12)11-9/h9H,2-8H2,1H3.
What are the key properties of 5-hexyloxolane-2-thione?
5-hexyloxolane-2-thione has a molecular weight of 186.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyloxolane-2-thione is sourced from PubChem (CID 543411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).