6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide

C21H35NO3S — CID 14994078

IUPAC6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide
SMILESCN(O)C(=O)CCCCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO3S/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)26-12-10-8-9-11-18(23)22(7)25/h13-14,24-25H,8-12H2,1-7H3
InChIKeyZSQYDYYSUPKHCE-UHFFFAOYSA-N
MW381.58 g/mol
LogP5.49
Rot. Bonds7

About 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide

6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide (PubChem CID 14994078) has the molecular formula C21H35NO3S and a molecular weight of 381.58 g/mol. Its IUPAC name is 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide.

Molecular Properties

Compound Name6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide
PubChem CID14994078
Molecular FormulaC21H35NO3S
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide
SMILESCN(O)C(=O)CCCCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO3S/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)26-12-10-8-9-11-18(23)22(7)25/h13-14,24-25H,8-12H2,1-7H3
InChIKeyZSQYDYYSUPKHCE-UHFFFAOYSA-N
XLogP5.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide?
The IUPAC name of 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide (CID 14994078) is 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide.
What is the SMILES notation for 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide?
The canonical SMILES for 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide is CN(O)C(=O)CCCCCSc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide?
The InChIKey is ZSQYDYYSUPKHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3S/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)26-12-10-8-9-11-18(23)22(7)25/h13-14,24-25H,8-12H2,1-7H3.
What are the key properties of 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide?
6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide has a molecular weight of 381.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-N-hydroxy-N-methylhexanamide is sourced from PubChem (CID 14994078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).