6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

C25H30N2O4S — CID 88703515

IUPAC6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(OCCC=NOSc3ccc(C4CCCCC4)cc3)cc21
InChIInChI=1S/C25H30N2O4S/c1-25(2)22-17-20(11-14-23(22)27-24(28)30-25)29-16-6-15-26-31-32-21-12-9-19(10-13-21)18-7-4-3-5-8-18/h9-15,17-18H,3-8,16H2,1-2H3,(H,27,28)
InChIKeySWSZIAGZACKQFS-UHFFFAOYSA-N
MW454.59 g/mol
LogP7.01
Rot. Bonds8

About 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 88703515) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID88703515
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC1(C)OC(=O)Nc2ccc(OCCC=NOSc3ccc(C4CCCCC4)cc3)cc21
InChIInChI=1S/C25H30N2O4S/c1-25(2)22-17-20(11-14-23(22)27-24(28)30-25)29-16-6-15-26-31-32-21-12-9-19(10-13-21)18-7-4-3-5-8-18/h9-15,17-18H,3-8,16H2,1-2H3,(H,27,28)
InChIKeySWSZIAGZACKQFS-UHFFFAOYSA-N
XLogP7.01
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 57.01
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'}

Analyze 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one with MolForge

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Related Compounds

6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88691199
7-[4-(3,4-dichlorophenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 88690884
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
6-[4-(4-methylphenyl)sulfanyloxyiminobutoxy]-1,4-dihydro-3,1-benzoxazin-2-one
CID 88691275
6-(4-benzylsulfanylbutoxy)-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260531
4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
CID 13260559
6-[4-(4-chlorophenyl)sulfinylbutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
CID 13260557
5-[4-(2-butanoyl-3,4-dimethoxyphenyl)sulfanyloxyiminobutoxy]-3,3-dimethyl-1H-indol-2-one
CID 88692521
2-(4-cyclohexylphenoxy)ethylazanium
CID 7273660
2-(4-cyclohexylphenoxy)ethanamine
CID 542015
1-cyclohexyl-4-(2-phenoxyethoxy)benzene
CID 14047825

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 88703515) is 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC1(C)OC(=O)Nc2ccc(OCCC=NOSc3ccc(C4CCCCC4)cc3)cc21.
What is the InChIKey of 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is SWSZIAGZACKQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-25(2)22-17-20(11-14-23(22)27-24(28)30-25)29-16-6-15-26-31-32-21-12-9-19(10-13-21)18-7-4-3-5-8-18/h9-15,17-18H,3-8,16H2,1-2H3,(H,27,28).
What are the key properties of 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 454.59 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-cyclohexylphenyl)sulfanyloxyiminopropoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 88703515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).