oct-1-ene-3,3-dithiol

C8H16S2 — CID 150377077

IUPACoct-1-ene-3,3-dithiol
SMILESC=CC(S)(S)CCCCC
InChIInChI=1S/C8H16S2/c1-3-5-6-7-8(9,10)4-2/h4,9-10H,2-3,5-7H2,1H3
InChIKeyGYXSSQFDVFYIQN-UHFFFAOYSA-N
MW176.35 g/mol
LogP3.31
Rot. Bonds5

About oct-1-ene-3,3-dithiol

oct-1-ene-3,3-dithiol (PubChem CID 150377077) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is oct-1-ene-3,3-dithiol.

Molecular Properties

Compound Nameoct-1-ene-3,3-dithiol
PubChem CID150377077
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Nameoct-1-ene-3,3-dithiol
SMILESC=CC(S)(S)CCCCC
InChIInChI=1S/C8H16S2/c1-3-5-6-7-8(9,10)4-2/h4,9-10H,2-3,5-7H2,1H3
InChIKeyGYXSSQFDVFYIQN-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oct-1-ene-3,3-dithiol?
The IUPAC name of oct-1-ene-3,3-dithiol (CID 150377077) is oct-1-ene-3,3-dithiol.
What is the SMILES notation for oct-1-ene-3,3-dithiol?
The canonical SMILES for oct-1-ene-3,3-dithiol is C=CC(S)(S)CCCCC.
What is the InChIKey of oct-1-ene-3,3-dithiol?
The InChIKey is GYXSSQFDVFYIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-3-5-6-7-8(9,10)4-2/h4,9-10H,2-3,5-7H2,1H3.
What are the key properties of oct-1-ene-3,3-dithiol?
oct-1-ene-3,3-dithiol has a molecular weight of 176.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-ene-3,3-dithiol is sourced from PubChem (CID 150377077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).