1,2,4-dithiazinane

C3H7NS2 — CID 171905454

IUPAC1,2,4-dithiazinane
SMILESC1CSSCN1
InChIInChI=1S/C3H7NS2/c1-2-5-6-3-4-1/h4H,1-3H2
InChIKeyNCEAAMHUFXRWOP-UHFFFAOYSA-N
MW121.23 g/mol
LogP0.93
Rot. Bonds

About 1,2,4-dithiazinane

1,2,4-dithiazinane (PubChem CID 171905454) has the molecular formula C3H7NS2 and a molecular weight of 121.23 g/mol. Its IUPAC name is 1,2,4-dithiazinane.

Molecular Properties

Compound Name1,2,4-dithiazinane
PubChem CID171905454
Molecular FormulaC3H7NS2
Molecular Weight121.23 g/mol
Exact Mass121.00
IUPAC Name1,2,4-dithiazinane
SMILESC1CSSCN1
InChIInChI=1S/C3H7NS2/c1-2-5-6-3-4-1/h4H,1-3H2
InChIKeyNCEAAMHUFXRWOP-UHFFFAOYSA-N
XLogP0.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-dithiazinane?
The IUPAC name of 1,2,4-dithiazinane (CID 171905454) is 1,2,4-dithiazinane.
What is the SMILES notation for 1,2,4-dithiazinane?
The canonical SMILES for 1,2,4-dithiazinane is C1CSSCN1.
What is the InChIKey of 1,2,4-dithiazinane?
The InChIKey is NCEAAMHUFXRWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NS2/c1-2-5-6-3-4-1/h4H,1-3H2.
What are the key properties of 1,2,4-dithiazinane?
1,2,4-dithiazinane has a molecular weight of 121.23 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-dithiazinane is sourced from PubChem (CID 171905454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).