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

C16H22O2S — CID 101435461

IUPACS-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate
SMILESC/C(=C\C[C@@H](O)c1ccccc1)C(=O)SC(C)(C)C
InChIInChI=1S/C16H22O2S/c1-12(15(18)19-16(2,3)4)10-11-14(17)13-8-6-5-7-9-13/h5-10,14,17H,11H2,1-4H3/b12-10+/t14-/m1/s1
InChIKeyCOHUZYLTVVNKDZ-IEZBTEQYSA-N
MW278.42 g/mol
LogP4.11
Rot. Bonds4

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

S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate (PubChem CID 101435461) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate.

Molecular Properties

Compound NameS-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate
PubChem CID101435461
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC NameS-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate
SMILESC/C(=C\C[C@@H](O)c1ccccc1)C(=O)SC(C)(C)C
InChIInChI=1S/C16H22O2S/c1-12(15(18)19-16(2,3)4)10-11-14(17)13-8-6-5-7-9-13/h5-10,14,17H,11H2,1-4H3/b12-10+/t14-/m1/s1
InChIKeyCOHUZYLTVVNKDZ-IEZBTEQYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate
CID 101384599
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
(3Z)-4,8-dimethyl-1-phenylnona-3,7-dien-1-ol
CID 14027932
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
(4S)-4-hydroxy-2,2-dimethyl-4-phenylbutanoic acid
CID 95562171
S-(2-hydroxy-2-phenylethyl) ethanethioate
CID 54671680
S-tert-butyl (2S,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 12501842
2-(2-hydroxy-2-phenylethyl)sulfanyl-2-methylpropanoic acid
CID 81230756
(E,1S)-4-fluoro-1-phenylbut-3-en-1-ol
CID 124567652
4,4-dimethyl-1-phenylpentane-1,3-diol
CID 14869149
(2R)-5-methyl-2-phenylhex-4-enoic acid
CID 71722760
(E,1R,5R)-4-methyl-1,7-diphenylhept-3-ene-1,5-diol
CID 102109612

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate?
The IUPAC name of S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate (CID 101435461) is S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate.
What is the SMILES notation for S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate?
The canonical SMILES for S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate is C/C(=C\C[C@@H](O)c1ccccc1)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate?
The InChIKey is COHUZYLTVVNKDZ-IEZBTEQYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(15(18)19-16(2,3)4)10-11-14(17)13-8-6-5-7-9-13/h5-10,14,17H,11H2,1-4H3/b12-10+/t14-/m1/s1.
What are the key properties of S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate?
S-tert-butyl (E,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate has a molecular weight of 278.42 g/mol, XLogP of 4.11, 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,5R)-5-hydroxy-2-methyl-5-phenylpent-2-enethioate is sourced from PubChem (CID 101435461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).