octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol

C29H52O3S — CID 87969151

IUPACoctadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CS.Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C20H40O2S.C9H12O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23;1-6-4-7(2)9(10)8(3)5-6/h23H,2-19H2,1H3;4-5,10H,1-3H3
InChIKeyRZYPHIUYZHTGJS-UHFFFAOYSA-N
MW480.80 g/mol
LogP9.04
Rot. Bonds18

About octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol

octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol (PubChem CID 87969151) has the molecular formula C29H52O3S and a molecular weight of 480.80 g/mol. Its IUPAC name is octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol.

Molecular Properties

Compound Nameoctadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
PubChem CID87969151
Molecular FormulaC29H52O3S
Molecular Weight480.80 g/mol
Exact Mass480.36
IUPAC Nameoctadecyl 2-sulfanylacetate;2,4,6-trimethylphenol
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CS.Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C20H40O2S.C9H12O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23;1-6-4-7(2)9(10)8(3)5-6/h23H,2-19H2,1H3;4-5,10H,1-3H3
InChIKeyRZYPHIUYZHTGJS-UHFFFAOYSA-N
XLogP9.04
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.80
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

triacontyl 2-sulfanylacetate
CID 54050148
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
octyl 4-(4-hydroxy-3,5-dimethylphenyl)butanoate
CID 67623426
2-[(2-hydroxy-3,5-dimethylphenyl)methyl]-4,6-dimethylphenol;octadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 91018699
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093
[10-(4-hydroxy-3,5-dimethylphenyl)-8-oxodecyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 20678205
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
6-O-(3,5-dimethylphenyl) 1-O-heptyl hexanedioate
CID 91711555

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol?
The IUPAC name of octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol (CID 87969151) is octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol.
What is the SMILES notation for octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol?
The canonical SMILES for octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol is CCCCCCCCCCCCCCCCCCOC(=O)CS.Cc1cc(C)c(O)c(C)c1.
What is the InChIKey of octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol?
The InChIKey is RZYPHIUYZHTGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S.C9H12O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23;1-6-4-7(2)9(10)8(3)5-6/h23H,2-19H2,1H3;4-5,10H,1-3H3.
What are the key properties of octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol?
octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol has a molecular weight of 480.80 g/mol, XLogP of 9.04, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-sulfanylacetate;2,4,6-trimethylphenol is sourced from PubChem (CID 87969151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).