13-hexyl-oxacyclotridecane-2-thione

C18H34OS — CID 134872185

IUPAC13-hexyl-oxacyclotridecane-2-thione
SMILESCCCCCCC1CCCCCCCCCCC(=S)O1
InChIInChI=1S/C18H34OS/c1-2-3-4-11-14-17-15-12-9-7-5-6-8-10-13-16-18(20)19-17/h17H,2-16H2,1H3
InChIKeyHOHZGGVAIAYMSO-UHFFFAOYSA-N
MW298.54 g/mol
LogP6.58
Rot. Bonds5

About 13-hexyl-oxacyclotridecane-2-thione

13-hexyl-oxacyclotridecane-2-thione (PubChem CID 134872185) has the molecular formula C18H34OS and a molecular weight of 298.54 g/mol. Its IUPAC name is 13-hexyl-oxacyclotridecane-2-thione.

Molecular Properties

Compound Name13-hexyl-oxacyclotridecane-2-thione
PubChem CID134872185
Molecular FormulaC18H34OS
Molecular Weight298.54 g/mol
Exact Mass298.23
IUPAC Name13-hexyl-oxacyclotridecane-2-thione
SMILESCCCCCCC1CCCCCCCCCCC(=S)O1
InChIInChI=1S/C18H34OS/c1-2-3-4-11-14-17-15-12-9-7-5-6-8-10-13-16-18(20)19-17/h17H,2-16H2,1H3
InChIKeyHOHZGGVAIAYMSO-UHFFFAOYSA-N
XLogP6.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.54
LogP ≤ 56.58
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'}

Analyze 13-hexyl-oxacyclotridecane-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-hexyl-oxacyclotridecane-2-thione?
The IUPAC name of 13-hexyl-oxacyclotridecane-2-thione (CID 134872185) is 13-hexyl-oxacyclotridecane-2-thione.
What is the SMILES notation for 13-hexyl-oxacyclotridecane-2-thione?
The canonical SMILES for 13-hexyl-oxacyclotridecane-2-thione is CCCCCCC1CCCCCCCCCCC(=S)O1.
What is the InChIKey of 13-hexyl-oxacyclotridecane-2-thione?
The InChIKey is HOHZGGVAIAYMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34OS/c1-2-3-4-11-14-17-15-12-9-7-5-6-8-10-13-16-18(20)19-17/h17H,2-16H2,1H3.
What are the key properties of 13-hexyl-oxacyclotridecane-2-thione?
13-hexyl-oxacyclotridecane-2-thione has a molecular weight of 298.54 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hexyl-oxacyclotridecane-2-thione is sourced from PubChem (CID 134872185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).