phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate

C22H26O3S — CID 101440660

IUPACphenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate
SMILESO=C(Oc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C22H26O3S/c23-21(17-10-4-1-5-11-17)20(16-26-19-14-8-3-9-15-19)22(24)25-18-12-6-2-7-13-18/h2-3,6-9,12-15,17,20-21,23H,1,4-5,10-11,16H2/t20-,21-/m1/s1
InChIKeyVMWKPRWONVCCTP-NHCUHLMSSA-N
MW370.51 g/mol
LogP4.94
Rot. Bonds7

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

phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate (PubChem CID 101440660) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate.

Molecular Properties

Compound Namephenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate
PubChem CID101440660
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Namephenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate
SMILESO=C(Oc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)C1CCCCC1
InChIInChI=1S/C22H26O3S/c23-21(17-10-4-1-5-11-17)20(16-26-19-14-8-3-9-15-19)22(24)25-18-12-6-2-7-13-18/h2-3,6-9,12-15,17,20-21,23H,1,4-5,10-11,16H2/t20-,21-/m1/s1
InChIKeyVMWKPRWONVCCTP-NHCUHLMSSA-N
XLogP4.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-cyclohexyl-3-hydroxy-2-methylpropanoate
CID 72790163
cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
CID 100941161
diphenyl 2-cyclopentylpropanedioate
CID 102478722
phenyl 2-cyclohexyl-2-(diaminomethylideneamino)acetate
CID 174535676
1-cyclopropyl-3-phenylsulfanylpropan-2-ol
CID 65142399
3-cyclohexyl-2-methyl-4-phenylsulfanyl-2-phosphorosobutanoic acid
CID 174293187
N-(2-cyclohexyl-2-hydroxyethyl)-3-phenylsulfanylpropanamide
CID 56764303
[(1R,3S)-1-cyclohexyl-3-hydroxy-3-phenylpropyl] acetate
CID 10802419
phenyl (3S)-3-cyclohexylpentanoate
CID 157293682
2-acetamido-N-cyclopentyl-3-(4-phenoxyphenyl)sulfanylpropanamide
CID 3275959
phenyl N-cyclooctylcarbamate
CID 60636968
phenyl N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)carbamate
CID 61124032

Frequently Asked Questions

What is the IUPAC name of phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate?
The IUPAC name of phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate (CID 101440660) is phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate.
What is the SMILES notation for phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate?
The canonical SMILES for phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate is O=C(Oc1ccccc1)[C@H](CSc1ccccc1)[C@H](O)C1CCCCC1.
What is the InChIKey of phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate?
The InChIKey is VMWKPRWONVCCTP-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26O3S/c23-21(17-10-4-1-5-11-17)20(16-26-19-14-8-3-9-15-19)22(24)25-18-12-6-2-7-13-18/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 phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate?
phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate has a molecular weight of 370.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate is sourced from PubChem (CID 101440660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).