1,6,2-dithiazepane

C4H9NS2 — CID 87589530

IUPAC1,6,2-dithiazepane
SMILESC1CNSCSC1
InChIInChI=1S/C4H9NS2/c1-2-5-7-4-6-3-1/h5H,1-4H2
InChIKeyGIUDSXJTERKNTM-UHFFFAOYSA-N
MW135.26 g/mol
LogP1.32
Rot. Bonds

About 1,6,2-dithiazepane

1,6,2-dithiazepane (PubChem CID 87589530) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is 1,6,2-dithiazepane.

Molecular Properties

Compound Name1,6,2-dithiazepane
PubChem CID87589530
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Name1,6,2-dithiazepane
SMILESC1CNSCSC1
InChIInChI=1S/C4H9NS2/c1-2-5-7-4-6-3-1/h5H,1-4H2
InChIKeyGIUDSXJTERKNTM-UHFFFAOYSA-N
XLogP1.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,6,2-dithiazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,6,2-dithiazepane?
The IUPAC name of 1,6,2-dithiazepane (CID 87589530) is 1,6,2-dithiazepane.
What is the SMILES notation for 1,6,2-dithiazepane?
The canonical SMILES for 1,6,2-dithiazepane is C1CNSCSC1.
What is the InChIKey of 1,6,2-dithiazepane?
The InChIKey is GIUDSXJTERKNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2/c1-2-5-7-4-6-3-1/h5H,1-4H2.
What are the key properties of 1,6,2-dithiazepane?
1,6,2-dithiazepane has a molecular weight of 135.26 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,2-dithiazepane is sourced from PubChem (CID 87589530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).