S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate

C17H24O4S — CID 11759150

IUPACS-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate
SMILESC/C=C\[C@@H](OCOC)[C@@H](OCc1ccccc1)C(=O)SCC
InChIInChI=1S/C17H24O4S/c1-4-9-15(21-13-19-3)16(17(18)22-5-2)20-12-14-10-7-6-8-11-14/h4,6-11,15-16H,5,12-13H2,1-3H3/b9-4-/t15-,16-/m1/s1
InChIKeyVNBYMBQFZCXNFJ-JKUHXPQUSA-N
MW324.44 g/mol
LogP3.42
Rot. Bonds10

About S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate

S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate (PubChem CID 11759150) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate.

Molecular Properties

Compound NameS-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate
PubChem CID11759150
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC NameS-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate
SMILESC/C=C\[C@@H](OCOC)[C@@H](OCc1ccccc1)C(=O)SCC
InChIInChI=1S/C17H24O4S/c1-4-9-15(21-13-19-3)16(17(18)22-5-2)20-12-14-10-7-6-8-11-14/h4,6-11,15-16H,5,12-13H2,1-3H3/b9-4-/t15-,16-/m1/s1
InChIKeyVNBYMBQFZCXNFJ-JKUHXPQUSA-N
XLogP3.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-ethyl (2R,3S)-3-hydroxy-2,4-bis(phenylmethoxy)butanethioate
CID 100958277
S-phenyl (E,2R,3R)-3-hydroxy-2-phenylmethoxyhex-4-enethioate
CID 10471724
[(E)-1-phenylmethoxybut-2-enoxy]methylbenzene
CID 14220581
2-phenylmethoxybutanoic acid
CID 11816388
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
[(E)-3-phenoxyhex-4-en-2-yl]oxymethylbenzene
CID 146540878
(E,4R,5S)-5-hydroxy-4-phenylmethoxyhex-2-enoic acid
CID 11139101
(3S,4S)-1-diazo-4-methyl-3-phenylmethoxyhexan-2-one
CID 102020012
3-phenylmethoxyhex-4-en-1-ol
CID 71334809
(4S)-4,6-bis(methoxymethoxy)-5,7-bis(phenylmethoxy)hept-2-en-1-ol
CID 90855884
ethyl (Z,4R,5S)-6-oxo-4,5,7-tris(phenylmethoxy)hept-2-enoate
CID 11488687

Frequently Asked Questions

What is the IUPAC name of S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate?
The IUPAC name of S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate (CID 11759150) is S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate.
What is the SMILES notation for S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate?
The canonical SMILES for S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate is C/C=C\[C@@H](OCOC)[C@@H](OCc1ccccc1)C(=O)SCC.
What is the InChIKey of S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate?
The InChIKey is VNBYMBQFZCXNFJ-JKUHXPQUSA-N. The full InChI is InChI=1S/C17H24O4S/c1-4-9-15(21-13-19-3)16(17(18)22-5-2)20-12-14-10-7-6-8-11-14/h4,6-11,15-16H,5,12-13H2,1-3H3/b9-4-/t15-,16-/m1/s1.
What are the key properties of S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate?
S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate has a molecular weight of 324.44 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (Z,2R,3R)-3-(methoxymethoxy)-2-phenylmethoxyhex-4-enethioate is sourced from PubChem (CID 11759150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).