1,3,6-thiadiazepane

C4H10N2S — CID 91321659

IUPAC1,3,6-thiadiazepane
SMILESC1CNCSCN1
InChIInChI=1S/C4H10N2S/c1-2-6-4-7-3-5-1/h5-6H,1-4H2
InChIKeyLEXUAAPEEHLECU-UHFFFAOYSA-N
MW118.21 g/mol
LogP-0.17
Rot. Bonds

About 1,3,6-thiadiazepane

1,3,6-thiadiazepane (PubChem CID 91321659) has the molecular formula C4H10N2S and a molecular weight of 118.21 g/mol. Its IUPAC name is 1,3,6-thiadiazepane.

Molecular Properties

Compound Name1,3,6-thiadiazepane
PubChem CID91321659
Molecular FormulaC4H10N2S
Molecular Weight118.21 g/mol
Exact Mass118.06
IUPAC Name1,3,6-thiadiazepane
SMILESC1CNCSCN1
InChIInChI=1S/C4H10N2S/c1-2-6-4-7-3-5-1/h5-6H,1-4H2
InChIKeyLEXUAAPEEHLECU-UHFFFAOYSA-N
XLogP-0.17
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 ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3,6-thiadiazepane?
The IUPAC name of 1,3,6-thiadiazepane (CID 91321659) is 1,3,6-thiadiazepane.
What is the SMILES notation for 1,3,6-thiadiazepane?
The canonical SMILES for 1,3,6-thiadiazepane is C1CNCSCN1.
What is the InChIKey of 1,3,6-thiadiazepane?
The InChIKey is LEXUAAPEEHLECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2S/c1-2-6-4-7-3-5-1/h5-6H,1-4H2.
What are the key properties of 1,3,6-thiadiazepane?
1,3,6-thiadiazepane has a molecular weight of 118.21 g/mol, XLogP of -0.17, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-thiadiazepane is sourced from PubChem (CID 91321659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).