1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide

C9H12N2OS — CID 176929429

IUPAC1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide
SMILESCc1ncccc1N=S1(=O)CCC1
InChIInChI=1S/C9H12N2OS/c1-8-9(4-2-5-10-8)11-13(12)6-3-7-13/h2,4-5H,3,6-7H2,1H3
InChIKeyKBYRZRZRUJCZKL-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.89
Rot. Bonds1

About 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide

1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide (PubChem CID 176929429) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide.

Molecular Properties

Compound Name1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide
PubChem CID176929429
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide
SMILESCc1ncccc1N=S1(=O)CCC1
InChIInChI=1S/C9H12N2OS/c1-8-9(4-2-5-10-8)11-13(12)6-3-7-13/h2,4-5H,3,6-7H2,1H3
InChIKeyKBYRZRZRUJCZKL-UHFFFAOYSA-N
XLogP1.89
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide?
The IUPAC name of 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide (CID 176929429) is 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide.
What is the SMILES notation for 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide?
The canonical SMILES for 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide is Cc1ncccc1N=S1(=O)CCC1.
What is the InChIKey of 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide?
The InChIKey is KBYRZRZRUJCZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-8-9(4-2-5-10-8)11-13(12)6-3-7-13/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide?
1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide has a molecular weight of 196.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-pyridinyl)imino]thietane 1-oxide is sourced from PubChem (CID 176929429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).