S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate

C16H24O2S — CID 12501851

IUPACS-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
SMILESC[C@@H](C(=O)SC(C)(C)C)[C@H](O)CCc1ccccc1
InChIInChI=1S/C16H24O2S/c1-12(15(18)19-16(2,3)4)14(17)11-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyXBJGNVOHPIOFEV-TZMCWYRMSA-N
MW280.43 g/mol
LogP3.67
Rot. Bonds5

About S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate

S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate (PubChem CID 12501851) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate.

Molecular Properties

Compound NameS-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
PubChem CID12501851
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC NameS-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
SMILESC[C@@H](C(=O)SC(C)(C)C)[C@H](O)CCc1ccccc1
InChIInChI=1S/C16H24O2S/c1-12(15(18)19-16(2,3)4)14(17)11-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1
InChIKeyXBJGNVOHPIOFEV-TZMCWYRMSA-N
XLogP3.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.67
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

Dihydroyashabushiketol
CID 10265808
5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
2-[(Acetylthio)methyl]-3-phenylpropionic Acid
CID 9991796
5-Hydroxy-1-phenyldecan-3-one
CID 57397938
5-Hydroxy-1-phenyldodecan-3-one
CID 137432120
1-(4-Fluorophenyl)-5-hydroxydodecan-3-one
CID 137432122
1-(4-Fluorophenyl)-5-hydroxydecan-3-one
CID 137432349
(R)-5-Hydroxy-1,7-Diphenylheptan-3-One
CID 46213118
1-Hydroxy-5-phenyl-3-pentanone
CID 15316212
5-Hydroxy-1,11-diphenylundecan-3-one
CID 57334563
3-Benzyl-5-hexadecyl-4-hydroxy-5-methyl-thiophen-2-one
CID 135425240
3-Benzyl-5-decyl-4-hydroxy-5-methylthiophen-2-one
CID 135964443

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The IUPAC name of S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate (CID 12501851) is S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate.
What is the SMILES notation for S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The canonical SMILES for S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate is C[C@@H](C(=O)SC(C)(C)C)[C@H](O)CCc1ccccc1.
What is the InChIKey of S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate?
The InChIKey is XBJGNVOHPIOFEV-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H24O2S/c1-12(15(18)19-16(2,3)4)14(17)11-10-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate?
S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate has a molecular weight of 280.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2R,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate is sourced from PubChem (CID 12501851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).