3-decyl-3H-dithiole

C13H24S2 — CID 20532948

IUPAC3-decyl-3H-dithiole
SMILESCCCCCCCCCCC1C=CSS1
InChIInChI=1S/C13H24S2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14-15-13/h11-13H,2-10H2,1H3
InChIKeyYNWSTXBQNLCEPJ-UHFFFAOYSA-N
MW244.47 g/mol
LogP5.79
Rot. Bonds9

About 3-decyl-3H-dithiole

3-decyl-3H-dithiole (PubChem CID 20532948) has the molecular formula C13H24S2 and a molecular weight of 244.47 g/mol. Its IUPAC name is 3-decyl-3H-dithiole.

Molecular Properties

Compound Name3-decyl-3H-dithiole
PubChem CID20532948
Molecular FormulaC13H24S2
Molecular Weight244.47 g/mol
Exact Mass244.13
IUPAC Name3-decyl-3H-dithiole
SMILESCCCCCCCCCCC1C=CSS1
InChIInChI=1S/C13H24S2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14-15-13/h11-13H,2-10H2,1H3
InChIKeyYNWSTXBQNLCEPJ-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.47
LogP ≤ 55.79
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-decyl-3H-dithiole?
The IUPAC name of 3-decyl-3H-dithiole (CID 20532948) is 3-decyl-3H-dithiole.
What is the SMILES notation for 3-decyl-3H-dithiole?
The canonical SMILES for 3-decyl-3H-dithiole is CCCCCCCCCCC1C=CSS1.
What is the InChIKey of 3-decyl-3H-dithiole?
The InChIKey is YNWSTXBQNLCEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24S2/c1-2-3-4-5-6-7-8-9-10-13-11-12-14-15-13/h11-13H,2-10H2,1H3.
What are the key properties of 3-decyl-3H-dithiole?
3-decyl-3H-dithiole has a molecular weight of 244.47 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-3H-dithiole is sourced from PubChem (CID 20532948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).