1,2,4-trithiane

C3H6S3 — CID 14243801

IUPAC1,2,4-trithiane
SMILESC1CSSCS1
InChIInChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2
InChIKeyCKNHWDCFHMOKLL-UHFFFAOYSA-N
MW138.28 g/mol
LogP2.07
Rot. Bonds

About 1,2,4-trithiane

1,2,4-trithiane (PubChem CID 14243801) has the molecular formula C3H6S3 and a molecular weight of 138.28 g/mol. Its IUPAC name is 1,2,4-trithiane.

Molecular Properties

Compound Name1,2,4-trithiane
PubChem CID14243801
Molecular FormulaC3H6S3
Molecular Weight138.28 g/mol
Exact Mass137.96
IUPAC Name1,2,4-trithiane
SMILESC1CSSCS1
InChIInChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2
InChIKeyCKNHWDCFHMOKLL-UHFFFAOYSA-N
XLogP2.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trithiane?
The IUPAC name of 1,2,4-trithiane (CID 14243801) is 1,2,4-trithiane.
What is the SMILES notation for 1,2,4-trithiane?
The canonical SMILES for 1,2,4-trithiane is C1CSSCS1.
What is the InChIKey of 1,2,4-trithiane?
The InChIKey is CKNHWDCFHMOKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2.
What are the key properties of 1,2,4-trithiane?
1,2,4-trithiane has a molecular weight of 138.28 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trithiane is sourced from PubChem (CID 14243801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).