3-deuterio-2H-1,4-thiazine

C4H5NS — CID 175811598

IUPAC3-deuterio-2H-1,4-thiazine
SMILES[2H]C1=NC=CSC1
InChIInChI=1S/C4H5NS/c1-3-6-4-2-5-1/h1-3H,4H2/i2D
InChIKeyZAISDHPZTZIFQF-VMNATFBRSA-N
MW100.16 g/mol
LogP1.28
Rot. Bonds

About 3-deuterio-2H-1,4-thiazine

3-deuterio-2H-1,4-thiazine (PubChem CID 175811598) has the molecular formula C4H5NS and a molecular weight of 100.16 g/mol. Its IUPAC name is 3-deuterio-2H-1,4-thiazine.

Molecular Properties

Compound Name3-deuterio-2H-1,4-thiazine
PubChem CID175811598
Molecular FormulaC4H5NS
Molecular Weight100.16 g/mol
Exact Mass100.02
IUPAC Name3-deuterio-2H-1,4-thiazine
SMILES[2H]C1=NC=CSC1
InChIInChI=1S/C4H5NS/c1-3-6-4-2-5-1/h1-3H,4H2/i2D
InChIKeyZAISDHPZTZIFQF-VMNATFBRSA-N
XLogP1.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.16
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-2H-1,4-thiazine?
The IUPAC name of 3-deuterio-2H-1,4-thiazine (CID 175811598) is 3-deuterio-2H-1,4-thiazine.
What is the SMILES notation for 3-deuterio-2H-1,4-thiazine?
The canonical SMILES for 3-deuterio-2H-1,4-thiazine is [2H]C1=NC=CSC1.
What is the InChIKey of 3-deuterio-2H-1,4-thiazine?
The InChIKey is ZAISDHPZTZIFQF-VMNATFBRSA-N. The full InChI is InChI=1S/C4H5NS/c1-3-6-4-2-5-1/h1-3H,4H2/i2D.
What are the key properties of 3-deuterio-2H-1,4-thiazine?
3-deuterio-2H-1,4-thiazine has a molecular weight of 100.16 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-2H-1,4-thiazine is sourced from PubChem (CID 175811598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).