S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate

C12H24O2S — CID 10443964

IUPACS-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate
SMILESCC[C@H](C(=O)SC(C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C12H24O2S/c1-7-9(10(13)8(2)3)11(14)15-12(4,5)6/h8-10,13H,7H2,1-6H3/t9-,10-/m0/s1
InChIKeyZXSXUZUTODRUPO-UWVGGRQHSA-N
MW232.39 g/mol
LogP3.09
Rot. Bonds4

About S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate

S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate (PubChem CID 10443964) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate
PubChem CID10443964
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC NameS-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate
SMILESCC[C@H](C(=O)SC(C)(C)C)[C@@H](O)C(C)C
InChIInChI=1S/C12H24O2S/c1-7-9(10(13)8(2)3)11(14)15-12(4,5)6/h8-10,13H,7H2,1-6H3/t9-,10-/m0/s1
InChIKeyZXSXUZUTODRUPO-UWVGGRQHSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.09
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

4-Methyl-2,2-difluoro-3-hydroxypentanethioic acid S-tert-butyl ester
CID 9794763
S-tert-butyl 2,2-difluoro-3-hydroxy-4-methylhexanethioate
CID 154448258
S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 10059256
S-ethyl (3S)-3-hydroxy-4-methylpentanethioate
CID 11240781
S-tert-butyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501846
S-tert-butyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501848
S-tert-butyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 12501849
S-(3-ethylpentan-3-yl) (3S)-3-hydroxy-4-methylpentanethioate
CID 13693009
S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386123
S-ethyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386125
S-tert-butyl (3R)-3-hydroxy-4-methylpentanethioate
CID 14932285
S-tert-butyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091696

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate (CID 10443964) is S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate is CC[C@H](C(=O)SC(C)(C)C)[C@@H](O)C(C)C.
What is the InChIKey of S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate?
The InChIKey is ZXSXUZUTODRUPO-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24O2S/c1-7-9(10(13)8(2)3)11(14)15-12(4,5)6/h8-10,13H,7H2,1-6H3/t9-,10-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate?
S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate has a molecular weight of 232.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (2S,3S)-2-ethyl-3-hydroxy-4-methylpentanethioate is sourced from PubChem (CID 10443964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).