S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate

C20H30O3S — CID 11268149

IUPACS-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
SMILESCC(=O)CCCCCCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C20H30O3S/c1-16(21)12-8-5-3-4-6-11-15-19(22)17(2)20(23)24-18-13-9-7-10-14-18/h7,9-10,13-14,17,19,22H,3-6,8,11-12,15H2,1-2H3/t17-,19+/m0/s1
InChIKeyWHTKSYLJVKFZNH-PKOBYXMFSA-N
MW350.52 g/mol
LogP5.01
Rot. Bonds12

About S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate

S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate (PubChem CID 11268149) has the molecular formula C20H30O3S and a molecular weight of 350.52 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
PubChem CID11268149
Molecular FormulaC20H30O3S
Molecular Weight350.52 g/mol
Exact Mass350.19
IUPAC NameS-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
SMILESCC(=O)CCCCCCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C20H30O3S/c1-16(21)12-8-5-3-4-6-11-15-19(22)17(2)20(23)24-18-13-9-7-10-14-18/h7,9-10,13-14,17,19,22H,3-6,8,11-12,15H2,1-2H3/t17-,19+/m0/s1
InChIKeyWHTKSYLJVKFZNH-PKOBYXMFSA-N
XLogP5.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.52
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate (CID 11268149) is S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate is CC(=O)CCCCCCCC[C@@H](O)[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate?
The InChIKey is WHTKSYLJVKFZNH-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H30O3S/c1-16(21)12-8-5-3-4-6-11-15-19(22)17(2)20(23)24-18-13-9-7-10-14-18/h7,9-10,13-14,17,19,22H,3-6,8,11-12,15H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate?
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate has a molecular weight of 350.52 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate is sourced from PubChem (CID 11268149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).