S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate

C22H26O2S2 — CID 23649649

IUPACS-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate
SMILESO=C(Sc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C22H26O2S2/c23-21(17-10-4-1-5-11-17)20(16-25-18-12-6-2-7-13-18)22(24)26-19-14-8-3-9-15-19/h2-3,6-9,12-15,17,20-21,23H,1,4-5,10-11,16H2/t20-,21-/m1/s1
InChIKeyCQYQELYJHSMCEI-NHCUHLMSSA-N
MW386.58 g/mol
LogP5.66
Rot. Bonds7

About S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate

S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate (PubChem CID 23649649) has the molecular formula C22H26O2S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate.

Molecular Properties

Compound NameS-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate
PubChem CID23649649
Molecular FormulaC22H26O2S2
Molecular Weight386.58 g/mol
Exact Mass386.14
IUPAC NameS-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate
SMILESO=C(Sc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C22H26O2S2/c23-21(17-10-4-1-5-11-17)20(16-25-18-12-6-2-7-13-18)22(24)26-19-14-8-3-9-15-19/h2-3,6-9,12-15,17,20-21,23H,1,4-5,10-11,16H2/t20-,21-/m1/s1
InChIKeyCQYQELYJHSMCEI-NHCUHLMSSA-N
XLogP5.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.66
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

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-4-phenylbutanethioate
CID 102533791
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
2-Benzyl-3-phenyl-2-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 44370060
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
(1S,5R,8R,9R)-8-hydroxy-9-phenylsulfanylbicyclo[3.3.1]non-3-en-2-one
CID 60156648
S-phenyl 3-hydroxy-2-phenylpropanethioate
CID 314615
1-(2-Hydroxycyclohexyl)-1-phenylsulfanylpropan-2-one
CID 10730352
tert-butyl (2R,3S)-3-hydroxy-2-(phenylsulfanylmethyl)octanoate
CID 10991383
S-phenyl (3S)-3-hydroxy-5-phenylpentanethioate
CID 11161977
S-phenyl (2S,3R)-3-hydroxy-2-methyl-12-oxotridecanethioate
CID 11268149
S-phenyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11637616

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate?
The IUPAC name of S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate (CID 23649649) is S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate.
What is the SMILES notation for S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate?
The canonical SMILES for S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate is O=C(Sc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)C1CCCCC1.
What is the InChIKey of S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate?
The InChIKey is CQYQELYJHSMCEI-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26O2S2/c23-21(17-10-4-1-5-11-17)20(16-25-18-12-6-2-7-13-18)22(24)26-19-14-8-3-9-15-19/h2-3,6-9,12-15,17,20-21,23H,1,4-5,10-11,16H2/t20-,21-/m1/s1.
What are the key properties of S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate?
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate has a molecular weight of 386.58 g/mol, XLogP of 5.66, 7 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-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanethioate is sourced from PubChem (CID 23649649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).