6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

C28H38N2O5S — CID 88691199

IUPAC6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC(C)(C)c1cc(SON=CCCCOc2ccc3c(c2)C(C)(C)OC(=O)N3)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38N2O5S/c1-26(2,3)21-16-19(17-22(24(21)31)27(4,5)6)36-35-29-13-9-10-14-33-18-11-12-23-20(15-18)28(7,8)34-25(32)30-23/h11-13,15-17,31H,9-10,14H2,1-8H3,(H,30,32)
InChIKeyNGMZZOZLTVIRHM-UHFFFAOYSA-N
MW514.69 g/mol
LogP7.65
Rot. Bonds8

About 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one

6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one (PubChem CID 88691199) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
PubChem CID88691199
Molecular FormulaC28H38N2O5S
Molecular Weight514.69 g/mol
Exact Mass514.25
IUPAC Name6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one
SMILESCC(C)(C)c1cc(SON=CCCCOc2ccc3c(c2)C(C)(C)OC(=O)N3)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H38N2O5S/c1-26(2,3)21-16-19(17-22(24(21)31)27(4,5)6)36-35-29-13-9-10-14-33-18-11-12-23-20(15-18)28(7,8)34-25(32)30-23/h11-13,15-17,31H,9-10,14H2,1-8H3,(H,30,32)
InChIKeyNGMZZOZLTVIRHM-UHFFFAOYSA-N
XLogP7.65
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one (CID 88691199) is 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one is CC(C)(C)c1cc(SON=CCCCOc2ccc3c(c2)C(C)(C)OC(=O)N3)cc(C(C)(C)C)c1O.
What is the InChIKey of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
The InChIKey is NGMZZOZLTVIRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-26(2,3)21-16-19(17-22(24(21)31)27(4,5)6)36-35-29-13-9-10-14-33-18-11-12-23-20(15-18)28(7,8)34-25(32)30-23/h11-13,15-17,31H,9-10,14H2,1-8H3,(H,30,32).
What are the key properties of 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one?
6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one has a molecular weight of 514.69 g/mol, XLogP of 7.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyloxyiminobutoxy]-4,4-dimethyl-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 88691199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).