S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate

C19H22O2S — CID 102470628

IUPACS-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate
SMILESCCC[C@](O)(c1ccccc1)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C19H22O2S/c1-3-14-19(21,16-10-6-4-7-11-16)15(2)18(20)22-17-12-8-5-9-13-17/h4-13,15,21H,3,14H2,1-2H3/t15-,19-/m1/s1
InChIKeyJKMXSXZNVHPEKQ-DNVCBOLYSA-N
MW314.45 g/mol
LogP4.63
Rot. Bonds6

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

S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate (PubChem CID 102470628) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate
PubChem CID102470628
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC NameS-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate
SMILESCCC[C@](O)(c1ccccc1)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C19H22O2S/c1-3-14-19(21,16-10-6-4-7-11-16)15(2)18(20)22-17-12-8-5-9-13-17/h4-13,15,21H,3,14H2,1-2H3/t15-,19-/m1/s1
InChIKeyJKMXSXZNVHPEKQ-DNVCBOLYSA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.63
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 2-methyl-3-oxopentanethioate
CID 11481460
1-fluoro-4-methyl-3-phenylpentan-3-ol
CID 156689206
S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
CID 101245685
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
CID 10666256
5-bromo-4-hydroxy-3-methyl-4-phenylpentan-2-one
CID 10460440
(4R,5R)-5-hydroxy-4-methyl-5-phenylhexan-3-one
CID 13299690
3-hydroxy-4-methoxy-2-methyl-3-phenylbutanoic acid
CID 103465941
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid
CID 140982289
S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
S-phenyl (2R)-2-phenyl-2-[[(1R)-1-phenylethyl]amino]ethanethioate
CID 10593785
(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
CID 13327293

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate (CID 102470628) is S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate is CCC[C@](O)(c1ccccc1)[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate?
The InChIKey is JKMXSXZNVHPEKQ-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-3-14-19(21,16-10-6-4-7-11-16)15(2)18(20)22-17-12-8-5-9-13-17/h4-13,15,21H,3,14H2,1-2H3/t15-,19-/m1/s1.
What are the key properties of S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate?
S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate has a molecular weight of 314.45 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate is sourced from PubChem (CID 102470628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).