S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate

C20H24O4S — CID 100958277

IUPACS-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate
SMILESCCSC(=O)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C20H24O4S/c1-2-25-20(22)19(24-14-17-11-7-4-8-12-17)18(21)15-23-13-16-9-5-3-6-10-16/h3-12,18-19,21H,2,13-15H2,1H3/t18-,19+/m0/s1
InChIKeyUPOKXOGQDJGTEI-RBUKOAKNSA-N
MW360.47 g/mol
LogP3.43
Rot. Bonds10

About S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate

S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate (PubChem CID 100958277) has the molecular formula C20H24O4S and a molecular weight of 360.47 g/mol. Its IUPAC name is S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate.

Molecular Properties

Compound NameS-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate
PubChem CID100958277
Molecular FormulaC20H24O4S
Molecular Weight360.47 g/mol
Exact Mass360.14
IUPAC NameS-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate
SMILESCCSC(=O)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C20H24O4S/c1-2-25-20(22)19(24-14-17-11-7-4-8-12-17)18(21)15-23-13-16-9-5-3-6-10-16/h3-12,18-19,21H,2,13-15H2,1H3/t18-,19+/m0/s1
InChIKeyUPOKXOGQDJGTEI-RBUKOAKNSA-N
XLogP3.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,4R,5R)-1-(diethylamino)-5-hydroxy-4,6-bis(phenylmethoxy)hex-1-en-3-one
CID 102048207
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate
CID 11759150
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
(5S,6R)-6-hydroxy-1,1-bis[(4-methylphenyl)sulfanyl]-5,7-bis(phenylmethoxy)heptan-4-one
CID 135062523
(E,4R,5R)-5-hydroxy-1-(octylamino)-4,6-bis(phenylmethoxy)hex-1-en-3-one
CID 102048204
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
CID 100958267
(2R,3S,4R,5R)-5-hydroxy-N-[(2R)-2-hydroxypropyl]-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135653

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate?
The IUPAC name of S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate (CID 100958277) is S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate.
What is the SMILES notation for S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate?
The canonical SMILES for S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate is CCSC(=O)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1.
What is the InChIKey of S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate?
The InChIKey is UPOKXOGQDJGTEI-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H24O4S/c1-2-25-20(22)19(24-14-17-11-7-4-8-12-17)18(21)15-23-13-16-9-5-3-6-10-16/h3-12,18-19,21H,2,13-15H2,1H3/t18-,19+/m0/s1.
What are the key properties of S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate?
S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate has a molecular weight of 360.47 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate is sourced from PubChem (CID 100958277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).