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

C22H26O3S — CID 100941161

IUPACcyclohexyl (2R,3R)-3-hydroxy-3-phenyl-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/h1,3-5,8-11,14-15,18,20-21,23H,2,6-7,12-13,16H2/t20-,21+/m1/s1
InChIKeyINMVEODRIZEFFG-RTWAWAEBSA-N
MW370.51 g/mol
LogP5.00
Rot. Bonds7

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

cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate (PubChem CID 100941161) has the molecular formula C22H26O3S and a molecular weight of 370.51 g/mol. Its IUPAC name is cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate.

Molecular Properties

Compound Namecyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate
PubChem CID100941161
Molecular FormulaC22H26O3S
Molecular Weight370.51 g/mol
Exact Mass370.16
IUPAC Namecyclohexyl (2R,3R)-3-hydroxy-3-phenyl-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/h1,3-5,8-11,14-15,18,20-21,23H,2,6-7,12-13,16H2/t20-,21+/m1/s1
InChIKeyINMVEODRIZEFFG-RTWAWAEBSA-N
XLogP5.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dicyclohexyl 2-phenylpropanedioate
CID 130210180
phenyl (2R,3R)-3-cyclohexyl-3-hydroxy-2-(phenylsulfanylmethyl)propanoate
CID 101440660
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
cyclohexyl (phenyldisulfanyl)formate
CID 88806895
cyclohexyl 3,3,3-trifluoro-2-phenylpropanoate
CID 142194176
cyclopentyl 2-(4-methoxyphenyl)sulfanyl-2-phenylacetate
CID 175065739
cyclohexyl 2-[(1-hydroxy-1-phenylpropan-2-yl)amino]acetate
CID 110183811
cyclopentyl (2R,3R)-2-[tert-butyl(dimethyl)silyl]-3-hydroxy-3-phenylpropanoate
CID 10450451
cyclohexyl 4-amino-4-phenylbutanoate
CID 61279831
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
cyclopentyl N-(2-phenylpropyl)carbamate
CID 59093438

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The IUPAC name of cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate (CID 100941161) is cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate.
What is the SMILES notation for cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The canonical SMILES for cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate is O=C(OC1CCCCC1)[C@H](CSc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
The InChIKey is INMVEODRIZEFFG-RTWAWAEBSA-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/h1,3-5,8-11,14-15,18,20-21,23H,2,6-7,12-13,16H2/t20-,21+/m1/s1.
What are the key properties of cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate?
cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate has a molecular weight of 370.51 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R,3R)-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanoate is sourced from PubChem (CID 100941161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).