4-octylthiane

C13H26S — CID 3049461

IUPAC4-octylthiane
SMILESCCCCCCCCC1CCSCC1
InChIInChI=1S/C13H26S/c1-2-3-4-5-6-7-8-13-9-11-14-12-10-13/h13H,2-12H2,1H3
InChIKeyBOMGPQSYEOYSAW-UHFFFAOYSA-N
MW214.42 g/mol
LogP4.88
Rot. Bonds7

About 4-octylthiane

4-octylthiane (PubChem CID 3049461) has the molecular formula C13H26S and a molecular weight of 214.42 g/mol. Its IUPAC name is 4-octylthiane.

Molecular Properties

Compound Name4-octylthiane
PubChem CID3049461
Molecular FormulaC13H26S
Molecular Weight214.42 g/mol
Exact Mass214.18
IUPAC Name4-octylthiane
SMILESCCCCCCCCC1CCSCC1
InChIInChI=1S/C13H26S/c1-2-3-4-5-6-7-8-13-9-11-14-12-10-13/h13H,2-12H2,1H3
InChIKeyBOMGPQSYEOYSAW-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.42
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-octylthiane 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 4-octylthiane?
The IUPAC name of 4-octylthiane (CID 3049461) is 4-octylthiane.
What is the SMILES notation for 4-octylthiane?
The canonical SMILES for 4-octylthiane is CCCCCCCCC1CCSCC1.
What is the InChIKey of 4-octylthiane?
The InChIKey is BOMGPQSYEOYSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S/c1-2-3-4-5-6-7-8-13-9-11-14-12-10-13/h13H,2-12H2,1H3.
What are the key properties of 4-octylthiane?
4-octylthiane has a molecular weight of 214.42 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylthiane is sourced from PubChem (CID 3049461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).