thiane-2,3-diimine

C5H8N2S — CID 123238597

IUPACthiane-2,3-diimine
SMILES[H]/N=C1\SCCC\C1=N/[H]
InChIInChI=1S/C5H8N2S/c6-4-2-1-3-8-5(4)7/h6-7H,1-3H2/b6-4+,7-5-
InChIKeyYXCURXWJDMULNB-GUBXDBFYSA-N
MW128.20 g/mol
LogP1.51
Rot. Bonds

About thiane-2,3-diimine

thiane-2,3-diimine (PubChem CID 123238597) has the molecular formula C5H8N2S and a molecular weight of 128.20 g/mol. Its IUPAC name is thiane-2,3-diimine.

Molecular Properties

Compound Namethiane-2,3-diimine
PubChem CID123238597
Molecular FormulaC5H8N2S
Molecular Weight128.20 g/mol
Exact Mass128.04
IUPAC Namethiane-2,3-diimine
SMILES[H]/N=C1\SCCC\C1=N/[H]
InChIInChI=1S/C5H8N2S/c6-4-2-1-3-8-5(4)7/h6-7H,1-3H2/b6-4+,7-5-
InChIKeyYXCURXWJDMULNB-GUBXDBFYSA-N
XLogP1.51
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiane-2,3-diimine?
The IUPAC name of thiane-2,3-diimine (CID 123238597) is thiane-2,3-diimine.
What is the SMILES notation for thiane-2,3-diimine?
The canonical SMILES for thiane-2,3-diimine is [H]/N=C1\SCCC\C1=N/[H].
What is the InChIKey of thiane-2,3-diimine?
The InChIKey is YXCURXWJDMULNB-GUBXDBFYSA-N. The full InChI is InChI=1S/C5H8N2S/c6-4-2-1-3-8-5(4)7/h6-7H,1-3H2/b6-4+,7-5-.
What are the key properties of thiane-2,3-diimine?
thiane-2,3-diimine has a molecular weight of 128.20 g/mol, XLogP of 1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiane-2,3-diimine is sourced from PubChem (CID 123238597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).