S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate

C18H20O3S — CID 11056188

IUPACS-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
SMILESCCSC(=O)[C@H](OCc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-2-22-18(20)17(16(19)15-11-7-4-8-12-15)21-13-14-9-5-3-6-10-14/h3-12,16-17,19H,2,13H2,1H3/t16-,17-/m1/s1
InChIKeyXIZMCCUQKPHBKM-IAGOWNOFSA-N
MW316.42 g/mol
LogP3.59
Rot. Bonds7

About S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate

S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate (PubChem CID 11056188) has the molecular formula C18H20O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate.

Molecular Properties

Compound NameS-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
PubChem CID11056188
Molecular FormulaC18H20O3S
Molecular Weight316.42 g/mol
Exact Mass316.11
IUPAC NameS-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate
SMILESCCSC(=O)[C@H](OCc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C18H20O3S/c1-2-22-18(20)17(16(19)15-11-7-4-8-12-15)21-13-14-9-5-3-6-10-14/h3-12,16-17,19H,2,13H2,1H3/t16-,17-/m1/s1
InChIKeyXIZMCCUQKPHBKM-IAGOWNOFSA-N
XLogP3.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 53.59
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-benzyl 2-hydroxy-2-phenylethanethioate
CID 312235
S-butyl 2-hydroxy-2-phenylethanethioate
CID 315102
Benzyl 2-hydroxy-3-phenylpropanoate
CID 4292412
Benzyl (S)-(-)-2-hydroxy-3-phenylpropionate
CID 10377698
S-ethyl (3R)-3-hydroxy-3-phenylpropanethioate
CID 9877751
(1S,4S)-1-hydroxy-1-phenyl-4-phenylmethoxypentan-3-one
CID 10708184
(1R,4S)-1-hydroxy-1-phenyl-4-phenylmethoxypentan-3-one
CID 10731773
Benzyl (R)-(+)-2-hydroxy-3-phenylpropionate
CID 9992574
3-Phenyl-2-phenylmethoxypropanoic acid
CID 12453612
S-ethyl 4-benzyloxy-3-hydroxybutanethioate
CID 19922573
2-Ethoxy-2-(4-fluorophenyl)-2-propylsulfanylacetic acid
CID 23201104
5-Hydroxy-6-phenylmethoxy-3-phenylsulfanylhexan-2-one
CID 10758831

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate?
The IUPAC name of S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate (CID 11056188) is S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate.
What is the SMILES notation for S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate?
The canonical SMILES for S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate is CCSC(=O)[C@H](OCc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate?
The InChIKey is XIZMCCUQKPHBKM-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20O3S/c1-2-22-18(20)17(16(19)15-11-7-4-8-12-15)21-13-14-9-5-3-6-10-14/h3-12,16-17,19H,2,13H2,1H3/t16-,17-/m1/s1.
What are the key properties of S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate?
S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate has a molecular weight of 316.42 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3R)-3-hydroxy-3-phenyl-2-phenylmethoxypropanethioate is sourced from PubChem (CID 11056188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).