S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

C19H22O2S — CID 101154776

IUPACS-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESCc1cc(C)c(SC(=O)[C@H](C)[C@@H](O)c2ccccc2)c(C)c1
InChIInChI=1S/C19H22O2S/c1-12-10-13(2)18(14(3)11-12)22-19(21)15(4)17(20)16-8-6-5-7-9-16/h5-11,15,17,20H,1-4H3/t15-,17-/m1/s1
InChIKeyORZUXRHDWFELCF-NVXWUHKLSA-N
MW314.45 g/mol
LogP4.60
Rot. Bonds4

About S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate

S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (PubChem CID 101154776) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.

Molecular Properties

Compound NameS-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
PubChem CID101154776
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC NameS-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
SMILESCc1cc(C)c(SC(=O)[C@H](C)[C@@H](O)c2ccccc2)c(C)c1
InChIInChI=1S/C19H22O2S/c1-12-10-13(2)18(14(3)11-12)22-19(21)15(4)17(20)16-8-6-5-7-9-16/h5-11,15,17,20H,1-4H3/t15-,17-/m1/s1
InChIKeyORZUXRHDWFELCF-NVXWUHKLSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 101145099
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
4-phenyl-4-(2,4,6-trimethylphenyl)butan-2-one
CID 102313835
(2,6-dimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 12561810
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 7059595
(2R,3S)-3-hydroxy-2-methylsulfanyl-3-phenylpropanoic acid
CID 10632330
(2S,3R)-3-hydroxy-3-phenyl-2-(2,4,6-trimethylphenyl)propanenitrile
CID 102509544
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 11166154

Frequently Asked Questions

What is the IUPAC name of S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The IUPAC name of S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate (CID 101154776) is S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate.
What is the SMILES notation for S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The canonical SMILES for S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is Cc1cc(C)c(SC(=O)[C@H](C)[C@@H](O)c2ccccc2)c(C)c1.
What is the InChIKey of S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
The InChIKey is ORZUXRHDWFELCF-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H22O2S/c1-12-10-13(2)18(14(3)11-12)22-19(21)15(4)17(20)16-8-6-5-7-9-16/h5-11,15,17,20H,1-4H3/t15-,17-/m1/s1.
What are the key properties of S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate?
S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate has a molecular weight of 314.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,4,6-trimethylphenyl) (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate is sourced from PubChem (CID 101154776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).