octane-1-thiol

C8H18S — CID 8144

IUPACoctane-1-thiol
SMILESCCCCCCCCS
InChIInChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKeyKZCOBXFFBQJQHH-UHFFFAOYSA-N
MW146.30 g/mol
LogP3.28
Rot. Bonds6

About octane-1-thiol

octane-1-thiol (PubChem CID 8144) has the molecular formula C8H18S and a molecular weight of 146.30 g/mol. Its IUPAC name is octane-1-thiol.

Molecular Properties

Compound Nameoctane-1-thiol
PubChem CID8144
Molecular FormulaC8H18S
Molecular Weight146.30 g/mol
Exact Mass146.11
IUPAC Nameoctane-1-thiol
SMILESCCCCCCCCS
InChIInChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKeyKZCOBXFFBQJQHH-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze octane-1-thiol 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 octane-1-thiol?
The IUPAC name of octane-1-thiol (CID 8144) is octane-1-thiol.
What is the SMILES notation for octane-1-thiol?
The canonical SMILES for octane-1-thiol is CCCCCCCCS.
What is the InChIKey of octane-1-thiol?
The InChIKey is KZCOBXFFBQJQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3.
What are the key properties of octane-1-thiol?
octane-1-thiol has a molecular weight of 146.30 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1-thiol is sourced from PubChem (CID 8144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).