3,6-dimethyl-1,4-thiazine-2,5-dione

C6H7NO2S — CID 169095976

IUPAC3,6-dimethyl-1,4-thiazine-2,5-dione
SMILESCC1=NC(=O)C(C)SC1=O
InChIInChI=1S/C6H7NO2S/c1-3-6(9)10-4(2)5(8)7-3/h4H,1-2H3
InChIKeyWBLFSIDUIVXSSB-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.64
Rot. Bonds

About 3,6-dimethyl-1,4-thiazine-2,5-dione

3,6-dimethyl-1,4-thiazine-2,5-dione (PubChem CID 169095976) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-thiazine-2,5-dione.

Molecular Properties

Compound Name3,6-dimethyl-1,4-thiazine-2,5-dione
PubChem CID169095976
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name3,6-dimethyl-1,4-thiazine-2,5-dione
SMILESCC1=NC(=O)C(C)SC1=O
InChIInChI=1S/C6H7NO2S/c1-3-6(9)10-4(2)5(8)7-3/h4H,1-2H3
InChIKeyWBLFSIDUIVXSSB-UHFFFAOYSA-N
XLogP0.64
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-thiazine-2,5-dione?
The IUPAC name of 3,6-dimethyl-1,4-thiazine-2,5-dione (CID 169095976) is 3,6-dimethyl-1,4-thiazine-2,5-dione.
What is the SMILES notation for 3,6-dimethyl-1,4-thiazine-2,5-dione?
The canonical SMILES for 3,6-dimethyl-1,4-thiazine-2,5-dione is CC1=NC(=O)C(C)SC1=O.
What is the InChIKey of 3,6-dimethyl-1,4-thiazine-2,5-dione?
The InChIKey is WBLFSIDUIVXSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-3-6(9)10-4(2)5(8)7-3/h4H,1-2H3.
What are the key properties of 3,6-dimethyl-1,4-thiazine-2,5-dione?
3,6-dimethyl-1,4-thiazine-2,5-dione has a molecular weight of 157.19 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-thiazine-2,5-dione is sourced from PubChem (CID 169095976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).