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

C16H22O2S — CID 10978793

IUPACS-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
SMILESC[C@H](C(=O)SC(C)(C)C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C16H22O2S/c1-12(15(18)19-16(2,3)4)14(17)11-10-13-8-6-5-7-9-13/h5-12,14,17H,1-4H3/b11-10+/t12-,14-/m0/s1
InChIKeyPIZSXQFDKPYHBF-IWYIRLTCSA-N
MW278.42 g/mol
LogP3.76
Rot. Bonds4

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

S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate (PubChem CID 10978793) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate.

Molecular Properties

Compound NameS-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
PubChem CID10978793
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC NameS-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate
SMILESC[C@H](C(=O)SC(C)(C)C)[C@@H](O)/C=C/c1ccccc1
InChIInChI=1S/C16H22O2S/c1-12(15(18)19-16(2,3)4)14(17)11-10-13-8-6-5-7-9-13/h5-12,14,17H,1-4H3/b11-10+/t12-,14-/m0/s1
InChIKeyPIZSXQFDKPYHBF-IWYIRLTCSA-N
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate with MolForge

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Related Compounds

(E)-4-hydroxy-6-phenylhex-5-en-2-one
CID 10965306
S-tert-butyl (E,4S,5R)-3-hydroxy-4-methyl-5-phenylnon-6-enethioate
CID 16725122
S-tert-butyl (3R)-3-hydroxy-3-phenylpropanethioate
CID 12236371
S-tert-butyl (2S,3S)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501845
S-tert-butyl (3S)-3-hydroxy-3-phenylpropanethioate
CID 11276468
(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
(E,4R)-4-hydroxy-6-phenylhex-5-en-2-one
CID 11571937
(E)-5-hydroxy-4-methyl-7-phenylhept-6-en-3-one
CID 12034842
S-tert-butyl 3-hydroxy-3-phenylpropanethioate
CID 12236372
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842
S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501843

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The IUPAC name of S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate (CID 10978793) is S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate.
What is the SMILES notation for S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The canonical SMILES for S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate is C[C@H](C(=O)SC(C)(C)C)[C@@H](O)/C=C/c1ccccc1.
What is the InChIKey of S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
The InChIKey is PIZSXQFDKPYHBF-IWYIRLTCSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(15(18)19-16(2,3)4)14(17)11-10-13-8-6-5-7-9-13/h5-12,14,17H,1-4H3/b11-10+/t12-,14-/m0/s1.
What are the key properties of S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate?
S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate has a molecular weight of 278.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (E,2S,3S)-3-hydroxy-2-methyl-5-phenylpent-4-enethioate is sourced from PubChem (CID 10978793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).