7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione

C8H4ClNO4S — CID 13117592

IUPAC7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione
SMILESCSc1nc(=O)c2c(=O)oc(Cl)cc2o1
InChIInChI=1S/C8H4ClNO4S/c1-15-8-10-6(11)5-3(13-8)2-4(9)14-7(5)12/h2H,1H3
InChIKeyLCJBDBRCBXIEHZ-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.52
Rot. Bonds1

About 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione

7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione (PubChem CID 13117592) has the molecular formula C8H4ClNO4S and a molecular weight of 245.64 g/mol. Its IUPAC name is 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione.

Molecular Properties

Compound Name7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione
PubChem CID13117592
Molecular FormulaC8H4ClNO4S
Molecular Weight245.64 g/mol
Exact Mass244.95
IUPAC Name7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione
SMILESCSc1nc(=O)c2c(=O)oc(Cl)cc2o1
InChIInChI=1S/C8H4ClNO4S/c1-15-8-10-6(11)5-3(13-8)2-4(9)14-7(5)12/h2H,1H3
InChIKeyLCJBDBRCBXIEHZ-UHFFFAOYSA-N
XLogP1.52
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione?
The IUPAC name of 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione (CID 13117592) is 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione.
What is the SMILES notation for 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione?
The canonical SMILES for 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione is CSc1nc(=O)c2c(=O)oc(Cl)cc2o1.
What is the InChIKey of 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione?
The InChIKey is LCJBDBRCBXIEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO4S/c1-15-8-10-6(11)5-3(13-8)2-4(9)14-7(5)12/h2H,1H3.
What are the key properties of 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione?
7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione has a molecular weight of 245.64 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methylsulfanylpyrano[3,4-e][1,3]oxazine-4,5-dione is sourced from PubChem (CID 13117592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).