5-octyloxolane-2-thione

C12H22OS — CID 86200062

IUPAC5-octyloxolane-2-thione
SMILESCCCCCCCCC1CCC(=S)O1
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-7-8-11-9-10-12(14)13-11/h11H,2-10H2,1H3
InChIKeyZWAAQEWZMRYEBR-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.24
Rot. Bonds7

About 5-octyloxolane-2-thione

5-octyloxolane-2-thione (PubChem CID 86200062) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 5-octyloxolane-2-thione.

Molecular Properties

Compound Name5-octyloxolane-2-thione
PubChem CID86200062
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name5-octyloxolane-2-thione
SMILESCCCCCCCCC1CCC(=S)O1
InChIInChI=1S/C12H22OS/c1-2-3-4-5-6-7-8-11-9-10-12(14)13-11/h11H,2-10H2,1H3
InChIKeyZWAAQEWZMRYEBR-UHFFFAOYSA-N
XLogP4.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.24
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-octyloxolane-2-thione?
The IUPAC name of 5-octyloxolane-2-thione (CID 86200062) is 5-octyloxolane-2-thione.
What is the SMILES notation for 5-octyloxolane-2-thione?
The canonical SMILES for 5-octyloxolane-2-thione is CCCCCCCCC1CCC(=S)O1.
What is the InChIKey of 5-octyloxolane-2-thione?
The InChIKey is ZWAAQEWZMRYEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-2-3-4-5-6-7-8-11-9-10-12(14)13-11/h11H,2-10H2,1H3.
What are the key properties of 5-octyloxolane-2-thione?
5-octyloxolane-2-thione has a molecular weight of 214.37 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyloxolane-2-thione is sourced from PubChem (CID 86200062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).