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

C19H20O2S — CID 134904531

IUPACS-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
SMILESC[C@H](C(=O)SCc1ccccc1)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C19H20O2S/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-13,15,18,20H,14H2,1H3/b13-12+/t15-,18-/m0/s1
InChIKeyZNEZFOZKURBJEY-IXUWUVECSA-N
MW312.43 g/mol
LogP4.16
Rot. Bonds6

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

S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate (PubChem CID 134904531) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate.

Molecular Properties

Compound NameS-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
PubChem CID134904531
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC NameS-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
SMILESC[C@H](C(=O)SCc1ccccc1)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C19H20O2S/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-13,15,18,20H,14H2,1H3/b13-12+/t15-,18-/m0/s1
InChIKeyZNEZFOZKURBJEY-IXUWUVECSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.16
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

S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 10978793
(3R,4E)-3-Hydroxy-7-[(triphenylmethyl)thio]-4-heptenoic acid
CID 10960740
(S,E)-3-Hydroxy-7-(tritylthio)hept-4-enoic acid
CID 11711429
(E)-3-hydroxy-7-tritylsulfanylhept-4-enoic acid
CID 68562157
ethyl (E)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 138965073
S-ethyl (E,2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-phenylpent-4-enethioate
CID 10883077
tert-butyl (E,2R,3S)-3-hydroxy-5-phenyl-2-(phenylsulfanylmethyl)pent-4-enoate
CID 11143183
(2S)-1-[(E)-1,3-diphenylprop-1-en-2-yl]sulfanylpropan-2-ol
CID 12072424
S-benzyl 3-hydroxy-3-phenylpropanethioate
CID 12236373
S-ethyl (E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 14871522
S-ethyl (E,2R,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
CID 14871523
S-benzyl 3-hydroxy-4-methylpentanethioate
CID 86217533

Frequently Asked Questions

What is the IUPAC name of S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The IUPAC name of S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate (CID 134904531) is S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate.
What is the SMILES notation for S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The canonical SMILES for S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate is C[C@H](C(=O)SCc1ccccc1)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The InChIKey is ZNEZFOZKURBJEY-IXUWUVECSA-N. The full InChI is InChI=1S/C19H20O2S/c1-15(18(20)13-12-16-8-4-2-5-9-16)19(21)22-14-17-10-6-3-7-11-17/h2-13,15,18,20H,14H2,1H3/b13-12+/t15-,18-/m0/s1.
What are the key properties of S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate has a molecular weight of 312.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate is sourced from PubChem (CID 134904531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).