4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one

C12H13NO3S — CID 116872893

IUPAC4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C3(S)COC3)cc21
InChIInChI=1S/C12H13NO3S/c1-13-9-4-8(12(17)6-15-7-12)2-3-10(9)16-5-11(13)14/h2-4,17H,5-7H2,1H3
InChIKeyCNBOZTCMQSLGEI-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.20
Rot. Bonds1

About 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one

4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one (PubChem CID 116872893) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one
PubChem CID116872893
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C3(S)COC3)cc21
InChIInChI=1S/C12H13NO3S/c1-13-9-4-8(12(17)6-15-7-12)2-3-10(9)16-5-11(13)14/h2-4,17H,5-7H2,1H3
InChIKeyCNBOZTCMQSLGEI-UHFFFAOYSA-N
XLogP1.20
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-aminooxetan-3-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116872667
6-(3-hydrazinyloxetan-3-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116876298
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
6-(2-hydroxypropan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 117315574
ethane;4-methyl-1,4-benzoxazin-3-one
CID 91027337
4-methyl-6,7,8,9-tetrahydrobenzo[g][1,4]benzoxazin-3-one
CID 82230734
7-(1-aminocyclopentyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82484685
6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one (CID 116872893) is 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C3(S)COC3)cc21.
What is the InChIKey of 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one?
The InChIKey is CNBOZTCMQSLGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-13-9-4-8(12(17)6-15-7-12)2-3-10(9)16-5-11(13)14/h2-4,17H,5-7H2,1H3.
What are the key properties of 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one?
4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one has a molecular weight of 251.31 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-sulfanyloxetan-3-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 116872893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).