oct-3-yne-1-thiol

C8H14S — CID 150444004

IUPACoct-3-yne-1-thiol
SMILESCCCCC#CCCS
InChIInChI=1S/C8H14S/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3
InChIKeyHMJIZQDCOWONIT-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.50
Rot. Bonds3

About oct-3-yne-1-thiol

oct-3-yne-1-thiol (PubChem CID 150444004) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is oct-3-yne-1-thiol.

Molecular Properties

Compound Nameoct-3-yne-1-thiol
PubChem CID150444004
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Nameoct-3-yne-1-thiol
SMILESCCCCC#CCCS
InChIInChI=1S/C8H14S/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3
InChIKeyHMJIZQDCOWONIT-UHFFFAOYSA-N
XLogP2.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze oct-3-yne-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 oct-3-yne-1-thiol?
The IUPAC name of oct-3-yne-1-thiol (CID 150444004) is oct-3-yne-1-thiol.
What is the SMILES notation for oct-3-yne-1-thiol?
The canonical SMILES for oct-3-yne-1-thiol is CCCCC#CCCS.
What is the InChIKey of oct-3-yne-1-thiol?
The InChIKey is HMJIZQDCOWONIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-2-3-4-5-6-7-8-9/h9H,2-4,7-8H2,1H3.
What are the key properties of oct-3-yne-1-thiol?
oct-3-yne-1-thiol has a molecular weight of 142.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-3-yne-1-thiol is sourced from PubChem (CID 150444004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).