1,3-dithiocane-2-thione

C6H10S3 — CID 154208993

IUPAC1,3-dithiocane-2-thione
SMILESS=C1SCCCCCS1
InChIInChI=1S/C6H10S3/c7-6-8-4-2-1-3-5-9-6/h1-5H2
InChIKeyWWJAPHTUWQUZIL-UHFFFAOYSA-N
MW178.35 g/mol
LogP2.92
Rot. Bonds

About 1,3-dithiocane-2-thione

1,3-dithiocane-2-thione (PubChem CID 154208993) has the molecular formula C6H10S3 and a molecular weight of 178.35 g/mol. Its IUPAC name is 1,3-dithiocane-2-thione.

Molecular Properties

Compound Name1,3-dithiocane-2-thione
PubChem CID154208993
Molecular FormulaC6H10S3
Molecular Weight178.35 g/mol
Exact Mass177.99
IUPAC Name1,3-dithiocane-2-thione
SMILESS=C1SCCCCCS1
InChIInChI=1S/C6H10S3/c7-6-8-4-2-1-3-5-9-6/h1-5H2
InChIKeyWWJAPHTUWQUZIL-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dithiocane-2-thione?
The IUPAC name of 1,3-dithiocane-2-thione (CID 154208993) is 1,3-dithiocane-2-thione.
What is the SMILES notation for 1,3-dithiocane-2-thione?
The canonical SMILES for 1,3-dithiocane-2-thione is S=C1SCCCCCS1.
What is the InChIKey of 1,3-dithiocane-2-thione?
The InChIKey is WWJAPHTUWQUZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S3/c7-6-8-4-2-1-3-5-9-6/h1-5H2.
What are the key properties of 1,3-dithiocane-2-thione?
1,3-dithiocane-2-thione has a molecular weight of 178.35 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithiocane-2-thione is sourced from PubChem (CID 154208993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).