2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

C13H15NO2S — CID 659076

IUPAC2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCC(C)c1nc2sc3c(c2c(=O)o1)CCCC3
InChIInChI=1S/C13H15NO2S/c1-7(2)11-14-12-10(13(15)16-11)8-5-3-4-6-9(8)17-12/h7H,3-6H2,1-2H3
InChIKeyWNMYWUXZCMDBAH-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.25
Rot. Bonds1

About 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (PubChem CID 659076) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
PubChem CID659076
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCC(C)c1nc2sc3c(c2c(=O)o1)CCCC3
InChIInChI=1S/C13H15NO2S/c1-7(2)11-14-12-10(13(15)16-11)8-5-3-4-6-9(8)17-12/h7H,3-6H2,1-2H3
InChIKeyWNMYWUXZCMDBAH-UHFFFAOYSA-N
XLogP3.25
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (CID 659076) is 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is CC(C)c1nc2sc3c(c2c(=O)o1)CCCC3.
What is the InChIKey of 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The InChIKey is WNMYWUXZCMDBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-7(2)11-14-12-10(13(15)16-11)8-5-3-4-6-9(8)17-12/h7H,3-6H2,1-2H3.
What are the key properties of 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one has a molecular weight of 249.33 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 659076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).