S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate

C14H18O2S — CID 14871523

IUPACS-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
SMILESCCSC(=O)[C@H](C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2S/c1-3-17-14(16)11(2)13(15)10-9-12-7-5-4-6-8-12/h4-11,13,15H,3H2,1-2H3/b10-9+/t11-,13-/m1/s1
InChIKeyJOBKQDXFXLZNPW-SEDDIGHHSA-N
MW250.36 g/mol
LogP2.98
Rot. Bonds5

About S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate

S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate (PubChem CID 14871523) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate.

Molecular Properties

Compound NameS-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
PubChem CID14871523
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC NameS-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
SMILESCCSC(=O)[C@H](C)[C@H](O)/C=C/c1ccccc1
InChIInChI=1S/C14H18O2S/c1-3-17-14(16)11(2)13(15)10-9-12-7-5-4-6-8-12/h4-11,13,15H,3H2,1-2H3/b10-9+/t11-,13-/m1/s1
InChIKeyJOBKQDXFXLZNPW-SEDDIGHHSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-hydroxy-6-phenylhex-5-en-2-one
CID 10965306
S-benzyl 2-hydroxypropanethioate
CID 303545
S-ethyl (3R)-3-hydroxy-3-phenylpropanethioate
CID 9877751
S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 10978793
S-ethyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11608270
S-ethyl (2R,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12110933
(2R)-4-benzylsulfanylbutan-2-ol
CID 13204362
1-Benzylsulfanylpentan-2-ol
CID 129752394
3-Benzylsulfanyl-2-methylpropan-1-ol
CID 22891658
(E,4S,5R)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 10856957
S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
CID 10883077
S-benzyl 3-hydroxyhept-6-ynethioate
CID 11436589

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The IUPAC name of S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate (CID 14871523) is S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate.
What is the SMILES notation for S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The canonical SMILES for S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate is CCSC(=O)[C@H](C)[C@H](O)/C=C/c1ccccc1.
What is the InChIKey of S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The InChIKey is JOBKQDXFXLZNPW-SEDDIGHHSA-N. The full InChI is InChI=1S/C14H18O2S/c1-3-17-14(16)11(2)13(15)10-9-12-7-5-4-6-8-12/h4-11,13,15H,3H2,1-2H3/b10-9+/t11-,13-/m1/s1.
What are the key properties of S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate has a molecular weight of 250.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate is sourced from PubChem (CID 14871523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).