ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate

C26H44O3S — CID 10071735

IUPACethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate
SMILESCCCCCCCCCCCCCC[C@@](O)(CSc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C26H44O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-26(28,25(27)29-5-2)22-30-24-19-17-23(3)18-20-24/h17-20,28H,4-16,21-22H2,1-3H3/t26-/m1/s1
InChIKeyJHDSPEGBEAWFSL-AREMUKBSSA-N
MW436.70 g/mol
LogP7.47
Rot. Bonds18

About ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate

ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate (PubChem CID 10071735) has the molecular formula C26H44O3S and a molecular weight of 436.70 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate
PubChem CID10071735
Molecular FormulaC26H44O3S
Molecular Weight436.70 g/mol
Exact Mass436.30
IUPAC Nameethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate
SMILESCCCCCCCCCCCCCC[C@@](O)(CSc1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C26H44O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-26(28,25(27)29-5-2)22-30-24-19-17-23(3)18-20-24/h17-20,28H,4-16,21-22H2,1-3H3/t26-/m1/s1
InChIKeyJHDSPEGBEAWFSL-AREMUKBSSA-N
XLogP7.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-5-[4-(4-methylsulfanylphenyl)butyl]-1,3-dioxane-2-carboxylic acid
CID 44580205
methyl (2R)-2-[(4-fluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022861
methyl (2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022872
methyl (2R)-2-benzyl-3-(4-fluorophenyl)sulfanyl-2-hydroxypropanoate
CID 68022879
ethyl 3,3,3-trifluoro-2-hydroxy-2-(2H-thiochromen-4-ylmethyl)propanoate
CID 69340933
ethyl (2R)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate
CID 140678077
ethyl (2S)-2-hydroxy-3-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]propanoate
CID 140678095
tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate
CID 11545481
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478
methyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
CID 164681736
2-hydroxyethyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
CID 164681737
prop-2-enyl (2S)-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfanylpropanoate
CID 164681856

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate (CID 10071735) is ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate is CCCCCCCCCCCCCC[C@@](O)(CSc1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate?
The InChIKey is JHDSPEGBEAWFSL-AREMUKBSSA-N. The full InChI is InChI=1S/C26H44O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-26(28,25(27)29-5-2)22-30-24-19-17-23(3)18-20-24/h17-20,28H,4-16,21-22H2,1-3H3/t26-/m1/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate?
ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate has a molecular weight of 436.70 g/mol, XLogP of 7.47, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexadecanoate is sourced from PubChem (CID 10071735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).