6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one

C19H20N2O4S — CID 88691275

IUPAC6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCc1ccc(SON=CCCCOc2ccc3c(c2)COC(=O)N3)cc1
InChIInChI=1S/C19H20N2O4S/c1-14-4-7-17(8-5-14)26-25-20-10-2-3-11-23-16-6-9-18-15(12-16)13-24-19(22)21-18/h4-10,12H,2-3,11,13H2,1H3,(H,21,22)
InChIKeyXOBHWHLWEBTGCX-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.93
Rot. Bonds8

About 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one

6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one (PubChem CID 88691275) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one
PubChem CID88691275
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one
SMILESCc1ccc(SON=CCCCOc2ccc3c(c2)COC(=O)N3)cc1
InChIInChI=1S/C19H20N2O4S/c1-14-4-7-17(8-5-14)26-25-20-10-2-3-11-23-16-6-9-18-15(12-16)13-24-19(22)21-18/h4-10,12H,2-3,11,13H2,1H3,(H,21,22)
InChIKeyXOBHWHLWEBTGCX-UHFFFAOYSA-N
XLogP4.93
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88692836
5-[4-(4-chlorophenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
CID 88692279
7-chloro-4,4-dimethyl-6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1H-3,1-benzoxazin-2-one
CID 88690975
7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88690884
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88691199
6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88703515
6-(4-methylsulfanyliminobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 173420924
6-[4-(3,4-dimethoxyphenyl)sulfanyliminobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 88706414
N-[4-[4-[(2-oxo-1,4-dihydro-3,1-benzoxazin-6-yl)oxy]butylsulfinyl]phenyl]acetamide
CID 13260572
7-methyl-1,4-dihydro-3,1-benzoxazin-2-one;molecular hydrogen
CID 144928838
7-methyl-4,5-dihydro-1H-3,1-benzoxazepin-2-one
CID 143125369
5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
CID 88692521

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one?
The IUPAC name of 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one (CID 88691275) is 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one?
The canonical SMILES for 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one is Cc1ccc(SON=CCCCOc2ccc3c(c2)COC(=O)N3)cc1.
What is the InChIKey of 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one?
The InChIKey is XOBHWHLWEBTGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-14-4-7-17(8-5-14)26-25-20-10-2-3-11-23-16-6-9-18-15(12-16)13-24-19(22)21-18/h4-10,12H,2-3,11,13H2,1H3,(H,21,22).
What are the key properties of 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one?
6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one has a molecular weight of 372.45 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one is sourced from PubChem (CID 88691275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).