thietan-3-yliminoazanium

C3H7N2S+ — CID 154483115

IUPACthietan-3-yliminoazanium
SMILES[NH2+]=NC1CSC1
InChIInChI=1S/C3H6N2S/c4-5-3-1-6-2-3/h3-4H,1-2H2/p+1
InChIKeyMJXVQOLFPNCKMY-UHFFFAOYSA-O
MW103.17 g/mol
LogP-0.69
Rot. Bonds1

About thietan-3-yliminoazanium

thietan-3-yliminoazanium (PubChem CID 154483115) has the molecular formula C3H7N2S+ and a molecular weight of 103.17 g/mol. Its IUPAC name is thietan-3-yliminoazanium.

Molecular Properties

Compound Namethietan-3-yliminoazanium
PubChem CID154483115
Molecular FormulaC3H7N2S+
Molecular Weight103.17 g/mol
Exact Mass103.03
IUPAC Namethietan-3-yliminoazanium
SMILES[NH2+]=NC1CSC1
InChIInChI=1S/C3H6N2S/c4-5-3-1-6-2-3/h3-4H,1-2H2/p+1
InChIKeyMJXVQOLFPNCKMY-UHFFFAOYSA-O
XLogP-0.69
TPSA37.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500103.17
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thietan-3-yliminoazanium?
The IUPAC name of thietan-3-yliminoazanium (CID 154483115) is thietan-3-yliminoazanium.
What is the SMILES notation for thietan-3-yliminoazanium?
The canonical SMILES for thietan-3-yliminoazanium is [NH2+]=NC1CSC1.
What is the InChIKey of thietan-3-yliminoazanium?
The InChIKey is MJXVQOLFPNCKMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H6N2S/c4-5-3-1-6-2-3/h3-4H,1-2H2/p+1.
What are the key properties of thietan-3-yliminoazanium?
thietan-3-yliminoazanium has a molecular weight of 103.17 g/mol, XLogP of -0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thietan-3-yliminoazanium is sourced from PubChem (CID 154483115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).