6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one

C12H15NO2S — CID 116866482

IUPAC6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CS)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H15NO2S/c1-12(2,7-16)8-3-4-10-9(5-8)13-11(14)6-15-10/h3-5,16H,6-7H2,1-2H3,(H,13,14)
InChIKeyOZCRCZMHEAGXHQ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.22
Rot. Bonds2

About 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one

6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one (PubChem CID 116866482) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one
PubChem CID116866482
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CS)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H15NO2S/c1-12(2,7-16)8-3-4-10-9(5-8)13-11(14)6-15-10/h3-5,16H,6-7H2,1-2H3,(H,13,14)
InChIKeyOZCRCZMHEAGXHQ-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1,1-difluoroethyl)-4H-1,4-benzoxazin-3-one
CID 84679492
N-[2-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]carbamoyl bromide
CID 115194266
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82480797
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
2-methoxy-2-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 91351368
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
N-(4-tert-butylphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770318
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
6-(1-amino-3,3-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 43165330
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482

Frequently Asked Questions

What is the IUPAC name of 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one (CID 116866482) is 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one is CC(C)(CS)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one?
The InChIKey is OZCRCZMHEAGXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(2,7-16)8-3-4-10-9(5-8)13-11(14)6-15-10/h3-5,16H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one?
6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one has a molecular weight of 237.32 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1-sulfanylpropan-2-yl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116866482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).