4-octyl-1,3-dithiole-2-thione

C11H18S3 — CID 58220481

IUPAC4-octyl-1,3-dithiole-2-thione
SMILESCCCCCCCCc1csc(=S)s1
InChIInChI=1S/C11H18S3/c1-2-3-4-5-6-7-8-10-9-13-11(12)14-10/h9H,2-8H2,1H3
InChIKeyALAIILSUMLUFKV-UHFFFAOYSA-N
MW246.47 g/mol
LogP5.44
Rot. Bonds7

About 4-octyl-1,3-dithiole-2-thione

4-octyl-1,3-dithiole-2-thione (PubChem CID 58220481) has the molecular formula C11H18S3 and a molecular weight of 246.47 g/mol. Its IUPAC name is 4-octyl-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-octyl-1,3-dithiole-2-thione
PubChem CID58220481
Molecular FormulaC11H18S3
Molecular Weight246.47 g/mol
Exact Mass246.06
IUPAC Name4-octyl-1,3-dithiole-2-thione
SMILESCCCCCCCCc1csc(=S)s1
InChIInChI=1S/C11H18S3/c1-2-3-4-5-6-7-8-10-9-13-11(12)14-10/h9H,2-8H2,1H3
InChIKeyALAIILSUMLUFKV-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octyl-1,3-dithiole-2-thione?
The IUPAC name of 4-octyl-1,3-dithiole-2-thione (CID 58220481) is 4-octyl-1,3-dithiole-2-thione.
What is the SMILES notation for 4-octyl-1,3-dithiole-2-thione?
The canonical SMILES for 4-octyl-1,3-dithiole-2-thione is CCCCCCCCc1csc(=S)s1.
What is the InChIKey of 4-octyl-1,3-dithiole-2-thione?
The InChIKey is ALAIILSUMLUFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S3/c1-2-3-4-5-6-7-8-10-9-13-11(12)14-10/h9H,2-8H2,1H3.
What are the key properties of 4-octyl-1,3-dithiole-2-thione?
4-octyl-1,3-dithiole-2-thione has a molecular weight of 246.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-1,3-dithiole-2-thione is sourced from PubChem (CID 58220481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).