1,2,7-thiadiazepane

C4H10N2S — CID 23130204

IUPAC1,2,7-thiadiazepane
SMILESC1CCNSNC1
InChIInChI=1S/C4H10N2S/c1-2-4-6-7-5-3-1/h5-6H,1-4H2
InChIKeyIPVHRJQPUVFQJA-UHFFFAOYSA-N
MW118.21 g/mol
LogP0.52
Rot. Bonds

About 1,2,7-thiadiazepane

1,2,7-thiadiazepane (PubChem CID 23130204) has the molecular formula C4H10N2S and a molecular weight of 118.21 g/mol. Its IUPAC name is 1,2,7-thiadiazepane.

Molecular Properties

Compound Name1,2,7-thiadiazepane
PubChem CID23130204
Molecular FormulaC4H10N2S
Molecular Weight118.21 g/mol
Exact Mass118.06
IUPAC Name1,2,7-thiadiazepane
SMILESC1CCNSNC1
InChIInChI=1S/C4H10N2S/c1-2-4-6-7-5-3-1/h5-6H,1-4H2
InChIKeyIPVHRJQPUVFQJA-UHFFFAOYSA-N
XLogP0.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.21
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,7-thiadiazepane 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 1,2,7-thiadiazepane?
The IUPAC name of 1,2,7-thiadiazepane (CID 23130204) is 1,2,7-thiadiazepane.
What is the SMILES notation for 1,2,7-thiadiazepane?
The canonical SMILES for 1,2,7-thiadiazepane is C1CCNSNC1.
What is the InChIKey of 1,2,7-thiadiazepane?
The InChIKey is IPVHRJQPUVFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2S/c1-2-4-6-7-5-3-1/h5-6H,1-4H2.
What are the key properties of 1,2,7-thiadiazepane?
1,2,7-thiadiazepane has a molecular weight of 118.21 g/mol, XLogP of 0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,7-thiadiazepane is sourced from PubChem (CID 23130204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).