S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate

C20H24O2S2 — CID 10666256

IUPACS-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
SMILESCC[C@@](C)(Sc1ccccc1)[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C20H24O2S2/c1-4-20(3,24-17-13-9-6-10-14-17)18(21)15(2)19(22)23-16-11-7-5-8-12-16/h5-15,18,21H,4H2,1-3H3/t15-,18-,20+/m0/s1
InChIKeySUJQYGDWGPLYBG-ZAAXVRCTSA-N
MW360.54 g/mol
LogP5.26
Rot. Bonds7

About S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate

S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate (PubChem CID 10666256) has the molecular formula C20H24O2S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
PubChem CID10666256
Molecular FormulaC20H24O2S2
Molecular Weight360.54 g/mol
Exact Mass360.12
IUPAC NameS-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate
SMILESCC[C@@](C)(Sc1ccccc1)[C@@H](O)[C@H](C)C(=O)Sc1ccccc1
InChIInChI=1S/C20H24O2S2/c1-4-20(3,24-17-13-9-6-10-14-17)18(21)15(2)19(22)23-16-11-7-5-8-12-16/h5-15,18,21H,4H2,1-3H3/t15-,18-,20+/m0/s1
InChIKeySUJQYGDWGPLYBG-ZAAXVRCTSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl 2-methyl-3-oxopentanethioate
CID 11481460
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
(2R,3R,4S)-2,4,7-trimethyl-4-phenylsulfanyloctane-1,3-diol
CID 14120606
(1-oxo-1-phenylsulfanylbutan-2-yl) acetate
CID 13327293
4-methyl-4-phenylsulfanylhexane-1,5-diol
CID 134894677
2-methyl-2-phenylsulfanylpentan-3-one
CID 13353123
S-phenyl (2S,3R)-3-hydroxy-2-methyl-3-phenylhexanethioate
CID 102470628
S-phenyl (2S,3R)-3-hydroxy-2-(trifluoromethyl)hexanethioate
CID 101245685
S-phenyl 2-benzyl-5,5-dimethyl-3-oxohexanethioate
CID 102391928
S-phenyl (2S,3S)-3-hydroxy-2-methyl-3-(1-phenylsulfanylcyclopentyl)propanethioate
CID 11111514
S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
CID 102028171

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate?
The IUPAC name of S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate (CID 10666256) is S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate.
What is the SMILES notation for S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate?
The canonical SMILES for S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate is CC[C@@](C)(Sc1ccccc1)[C@@H](O)[C@H](C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate?
The InChIKey is SUJQYGDWGPLYBG-ZAAXVRCTSA-N. The full InChI is InChI=1S/C20H24O2S2/c1-4-20(3,24-17-13-9-6-10-14-17)18(21)15(2)19(22)23-16-11-7-5-8-12-16/h5-15,18,21H,4H2,1-3H3/t15-,18-,20+/m0/s1.
What are the key properties of S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate?
S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate has a molecular weight of 360.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S,3S,4R)-3-hydroxy-2,4-dimethyl-4-phenylsulfanylhexanethioate is sourced from PubChem (CID 10666256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).