3-octyl-3H-dithiole

C11H20S2 — CID 20532949

IUPAC3-octyl-3H-dithiole
SMILESCCCCCCCCC1C=CSS1
InChIInChI=1S/C11H20S2/c1-2-3-4-5-6-7-8-11-9-10-12-13-11/h9-11H,2-8H2,1H3
InChIKeyTUGPPMFLRIIUJJ-UHFFFAOYSA-N
MW216.41 g/mol
LogP5.01
Rot. Bonds7

About 3-octyl-3H-dithiole

3-octyl-3H-dithiole (PubChem CID 20532949) has the molecular formula C11H20S2 and a molecular weight of 216.41 g/mol. Its IUPAC name is 3-octyl-3H-dithiole.

Molecular Properties

Compound Name3-octyl-3H-dithiole
PubChem CID20532949
Molecular FormulaC11H20S2
Molecular Weight216.41 g/mol
Exact Mass216.10
IUPAC Name3-octyl-3H-dithiole
SMILESCCCCCCCCC1C=CSS1
InChIInChI=1S/C11H20S2/c1-2-3-4-5-6-7-8-11-9-10-12-13-11/h9-11H,2-8H2,1H3
InChIKeyTUGPPMFLRIIUJJ-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octyl-3H-dithiole?
The IUPAC name of 3-octyl-3H-dithiole (CID 20532949) is 3-octyl-3H-dithiole.
What is the SMILES notation for 3-octyl-3H-dithiole?
The canonical SMILES for 3-octyl-3H-dithiole is CCCCCCCCC1C=CSS1.
What is the InChIKey of 3-octyl-3H-dithiole?
The InChIKey is TUGPPMFLRIIUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S2/c1-2-3-4-5-6-7-8-11-9-10-12-13-11/h9-11H,2-8H2,1H3.
What are the key properties of 3-octyl-3H-dithiole?
3-octyl-3H-dithiole has a molecular weight of 216.41 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-3H-dithiole is sourced from PubChem (CID 20532949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).