S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate

C16H24O3S — CID 100958267

IUPACS-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
SMILESC[C@@H](C(=O)SC(C)(C)C)[C@H](O)COCc1ccccc1
InChIInChI=1S/C16H24O3S/c1-12(15(18)20-16(2,3)4)14(17)11-19-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyKQTCLCTUWKOKIR-TZMCWYRMSA-N
MW296.43 g/mol
LogP3.26
Rot. Bonds6

About S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate

S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate (PubChem CID 100958267) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate.

Molecular Properties

Compound NameS-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
PubChem CID100958267
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC NameS-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate
SMILESC[C@@H](C(=O)SC(C)(C)C)[C@H](O)COCc1ccccc1
InChIInChI=1S/C16H24O3S/c1-12(15(18)20-16(2,3)4)14(17)11-19-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyKQTCLCTUWKOKIR-TZMCWYRMSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-tert-butyl (2S,3S,4S)-3-hydroxy-2-methyl-4-phenylmethoxypentanethioate
CID 13460109
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585
(2S,3S)-2-benzyl-3-hydroxy-4-phenylmethoxybutanoic acid
CID 10566133
(2S,3S)-4,4-dimethyl-1-phenylmethoxyheptane-2,3,6-triol
CID 10085190
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate?
The IUPAC name of S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate (CID 100958267) is S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate.
What is the SMILES notation for S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate?
The canonical SMILES for S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate is C[C@@H](C(=O)SC(C)(C)C)[C@H](O)COCc1ccccc1.
What is the InChIKey of S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate?
The InChIKey is KQTCLCTUWKOKIR-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H24O3S/c1-12(15(18)20-16(2,3)4)14(17)11-19-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate?
S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate has a molecular weight of 296.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanethioate is sourced from PubChem (CID 100958267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).