octane-1,8-dithiol

C8H18S2 — CID 14493

IUPACoctane-1,8-dithiol
SMILESSCCCCCCCCS
InChIInChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChIKeyPGTWZHXOSWQKCY-UHFFFAOYSA-N
MW178.37 g/mol
LogP3.19
Rot. Bonds7

About octane-1,8-dithiol

octane-1,8-dithiol (PubChem CID 14493) has the molecular formula C8H18S2 and a molecular weight of 178.37 g/mol. Its IUPAC name is octane-1,8-dithiol.

Molecular Properties

Compound Nameoctane-1,8-dithiol
PubChem CID14493
Molecular FormulaC8H18S2
Molecular Weight178.37 g/mol
Exact Mass178.08
IUPAC Nameoctane-1,8-dithiol
SMILESSCCCCCCCCS
InChIInChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChIKeyPGTWZHXOSWQKCY-UHFFFAOYSA-N
XLogP3.19
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.37
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of octane-1,8-dithiol?
The IUPAC name of octane-1,8-dithiol (CID 14493) is octane-1,8-dithiol.
What is the SMILES notation for octane-1,8-dithiol?
The canonical SMILES for octane-1,8-dithiol is SCCCCCCCCS.
What is the InChIKey of octane-1,8-dithiol?
The InChIKey is PGTWZHXOSWQKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2.
What are the key properties of octane-1,8-dithiol?
octane-1,8-dithiol has a molecular weight of 178.37 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,8-dithiol is sourced from PubChem (CID 14493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).