S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate

C19H20O3S — CID 10471724

IUPACS-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate
SMILESC/C=C/[C@@H](O)[C@@H](OCc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C19H20O3S/c1-2-9-17(20)18(22-14-15-10-5-3-6-11-15)19(21)23-16-12-7-4-8-13-16/h2-13,17-18,20H,14H2,1H3/b9-2+/t17-,18-/m1/s1
InChIKeyHJFLVWLGZFRRSM-KGKRZZPESA-N
MW328.43 g/mol
LogP3.83
Rot. Bonds7

About S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate

S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate (PubChem CID 10471724) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate.

Molecular Properties

Compound NameS-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate
PubChem CID10471724
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC NameS-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate
SMILESC/C=C/[C@@H](O)[C@@H](OCc1ccccc1)C(=O)Sc1ccccc1
InChIInChI=1S/C19H20O3S/c1-2-9-17(20)18(22-14-15-10-5-3-6-11-15)19(21)23-16-12-7-4-8-13-16/h2-13,17-18,20H,14H2,1H3/b9-2+/t17-,18-/m1/s1
InChIKeyHJFLVWLGZFRRSM-KGKRZZPESA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-phenyl (2R)-2-phenylmethoxypropanethioate
CID 15356044
S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate
CID 11759150
[(E)-1-phenylmethoxybut-2-enoxy]methylbenzene
CID 14220581
3-phenylmethoxyhex-4-en-1-ol
CID 71334809
(E,4R,5S)-5,6-dimethyl-6-phenylmethoxyhept-2-en-4-ol
CID 10014921
(Z,2S,3R)-2-methyl-1-phenylmethoxyhex-4-en-3-ol
CID 66827710
[(Z)-1-phenylhex-4-en-3-yl]oxymethylbenzene
CID 23649924
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
benzyl N-[(E,2R)-2-hydroxypent-3-enyl]-N-propan-2-ylcarbamate
CID 10869586
S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate
CID 100958277
diethyl (3R)-2-hydroxy-3-phenylmethoxybutanedioate
CID 173467023

Frequently Asked Questions

What is the IUPAC name of S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate?
The IUPAC name of S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate (CID 10471724) is S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate.
What is the SMILES notation for S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate?
The canonical SMILES for S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate is C/C=C/[C@@H](O)[C@@H](OCc1ccccc1)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate?
The InChIKey is HJFLVWLGZFRRSM-KGKRZZPESA-N. The full InChI is InChI=1S/C19H20O3S/c1-2-9-17(20)18(22-14-15-10-5-3-6-11-15)19(21)23-16-12-7-4-8-13-16/h2-13,17-18,20H,14H2,1H3/b9-2+/t17-,18-/m1/s1.
What are the key properties of S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate?
S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate has a molecular weight of 328.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate is sourced from PubChem (CID 10471724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).