6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one

C12H16N2O2S — CID 116909435

IUPAC6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(S)N(C)C)cc21
InChIInChI=1S/C12H16N2O2S/c1-13(2)12(17)8-4-5-10-9(6-8)14(3)11(15)7-16-10/h4-6,12,17H,7H2,1-3H3
InChIKeyQPLVYVWQTMLHCG-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.53
Rot. Bonds2

About 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one

6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116909435) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID116909435
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(S)N(C)C)cc21
InChIInChI=1S/C12H16N2O2S/c1-13(2)12(17)8-4-5-10-9(6-8)14(3)11(15)7-16-10/h4-6,12,17H,7H2,1-3H3
InChIKeyQPLVYVWQTMLHCG-UHFFFAOYSA-N
XLogP1.53
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-[1,2-bis(methylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116947950
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
4-methyl-6-[1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964717
4-methyl-6-[3-methyl-1-(methylamino)butan-2-yl]-1,4-benzoxazin-3-one
CID 116964341
6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 82216223
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741

Frequently Asked Questions

What is the IUPAC name of 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one (CID 116909435) is 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(S)N(C)C)cc21.
What is the InChIKey of 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is QPLVYVWQTMLHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13(2)12(17)8-4-5-10-9(6-8)14(3)11(15)7-16-10/h4-6,12,17H,7H2,1-3H3.
What are the key properties of 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one?
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 252.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116909435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).