5-heptyloxolane-2-thione

C11H20OS — CID 86200061

IUPAC5-heptyloxolane-2-thione
SMILESCCCCCCCC1CCC(=S)O1
InChIInChI=1S/C11H20OS/c1-2-3-4-5-6-7-10-8-9-11(13)12-10/h10H,2-9H2,1H3
InChIKeyQKAKIGHKCJGZPB-UHFFFAOYSA-N
MW200.35 g/mol
LogP3.85
Rot. Bonds6

About 5-heptyloxolane-2-thione

5-heptyloxolane-2-thione (PubChem CID 86200061) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 5-heptyloxolane-2-thione.

Molecular Properties

Compound Name5-heptyloxolane-2-thione
PubChem CID86200061
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name5-heptyloxolane-2-thione
SMILESCCCCCCCC1CCC(=S)O1
InChIInChI=1S/C11H20OS/c1-2-3-4-5-6-7-10-8-9-11(13)12-10/h10H,2-9H2,1H3
InChIKeyQKAKIGHKCJGZPB-UHFFFAOYSA-N
XLogP3.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.85
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-heptyloxolane-2-thione?
The IUPAC name of 5-heptyloxolane-2-thione (CID 86200061) is 5-heptyloxolane-2-thione.
What is the SMILES notation for 5-heptyloxolane-2-thione?
The canonical SMILES for 5-heptyloxolane-2-thione is CCCCCCCC1CCC(=S)O1.
What is the InChIKey of 5-heptyloxolane-2-thione?
The InChIKey is QKAKIGHKCJGZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-2-3-4-5-6-7-10-8-9-11(13)12-10/h10H,2-9H2,1H3.
What are the key properties of 5-heptyloxolane-2-thione?
5-heptyloxolane-2-thione has a molecular weight of 200.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyloxolane-2-thione is sourced from PubChem (CID 86200061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).