N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide

C22H37NO2S — CID 3021216

IUPACN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide
SMILESCCCCC(CNC(C)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H37NO2S/c1-9-10-11-16(14-23-15(2)24)26-17-12-18(21(3,4)5)20(25)19(13-17)22(6,7)8/h12-13,16,25H,9-11,14H2,1-8H3,(H,23,24)
InChIKeyAWWKVKNODHZDDB-UHFFFAOYSA-N
MW379.61 g/mol
LogP5.77
Rot. Bonds7

About N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide

N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide (PubChem CID 3021216) has the molecular formula C22H37NO2S and a molecular weight of 379.61 g/mol. Its IUPAC name is N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide
PubChem CID3021216
Molecular FormulaC22H37NO2S
Molecular Weight379.61 g/mol
Exact Mass379.25
IUPAC NameN-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide
SMILESCCCCC(CNC(C)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C22H37NO2S/c1-9-10-11-16(14-23-15(2)24)26-17-12-18(21(3,4)5)20(25)19(13-17)22(6,7)8/h12-13,16,25H,9-11,14H2,1-8H3,(H,23,24)
InChIKeyAWWKVKNODHZDDB-UHFFFAOYSA-N
XLogP5.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide?
The IUPAC name of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide (CID 3021216) is N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide.
What is the SMILES notation for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide?
The canonical SMILES for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide is CCCCC(CNC(C)=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide?
The InChIKey is AWWKVKNODHZDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2S/c1-9-10-11-16(14-23-15(2)24)26-17-12-18(21(3,4)5)20(25)19(13-17)22(6,7)8/h12-13,16,25H,9-11,14H2,1-8H3,(H,23,24).
What are the key properties of N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide?
N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide has a molecular weight of 379.61 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexyl]acetamide is sourced from PubChem (CID 3021216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).