1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone

C9H11NO2S2 — CID 82391034

IUPAC1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone
SMILESCSc1sc(C(C)=O)c2c1NCCO2
InChIInChI=1S/C9H11NO2S2/c1-5(11)8-7-6(9(13-2)14-8)10-3-4-12-7/h10H,3-4H2,1-2H3
InChIKeyAXHOOQAONHMHTJ-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.48
Rot. Bonds2

About 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone

1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone (PubChem CID 82391034) has the molecular formula C9H11NO2S2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone.

Molecular Properties

Compound Name1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone
PubChem CID82391034
Molecular FormulaC9H11NO2S2
Molecular Weight229.33 g/mol
Exact Mass229.02
IUPAC Name1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone
SMILESCSc1sc(C(C)=O)c2c1NCCO2
InChIInChI=1S/C9H11NO2S2/c1-5(11)8-7-6(9(13-2)14-8)10-3-4-12-7/h10H,3-4H2,1-2H3
InChIKeyAXHOOQAONHMHTJ-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone?
The IUPAC name of 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone (CID 82391034) is 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone.
What is the SMILES notation for 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone?
The canonical SMILES for 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone is CSc1sc(C(C)=O)c2c1NCCO2.
What is the InChIKey of 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone?
The InChIKey is AXHOOQAONHMHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S2/c1-5(11)8-7-6(9(13-2)14-8)10-3-4-12-7/h10H,3-4H2,1-2H3.
What are the key properties of 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone?
1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone has a molecular weight of 229.33 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfanyl-3,4-dihydro-2H-thieno[3,4-b][1,4]oxazin-7-yl)ethanone is sourced from PubChem (CID 82391034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).