S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate

C11H22O2S — CID 10059256

IUPACS-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
SMILESCC(C)[C@H](O)[C@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-7(2)9(12)8(3)10(13)14-11(4,5)6/h7-9,12H,1-6H3/t8-,9-/m0/s1
InChIKeyYRXHHJZETFHASN-IUCAKERBSA-N
MW218.36 g/mol
LogP2.70
Rot. Bonds3

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

S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate (PubChem CID 10059256) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
PubChem CID10059256
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC NameS-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
SMILESCC(C)[C@H](O)[C@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-7(2)9(12)8(3)10(13)14-11(4,5)6/h7-9,12H,1-6H3/t8-,9-/m0/s1
InChIKeyYRXHHJZETFHASN-IUCAKERBSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.70
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

S-methyl (2S,3R)-3-hydroxy-2-methylpentanethioate
CID 59125071
S-tert-butyl 2-(hydroxymethyl)butanethioate
CID 85932612
4-Methyl-2,2-difluoro-3-hydroxypentanethioic acid S-tert-butyl ester
CID 9794763
4,4-Dimethyl-2,2-difluoro-3-hydroxypentanethioic acid S-tert-butyl ester
CID 10824854
S-butyl 2,2-difluoro-3-hydroxy-4-methylpentanethioate
CID 88299299
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

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate (CID 10059256) is S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate is CC(C)[C@H](O)[C@H](C)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate?
The InChIKey is YRXHHJZETFHASN-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22O2S/c1-7(2)9(12)8(3)10(13)14-11(4,5)6/h7-9,12H,1-6H3/t8-,9-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate?
S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate has a molecular weight of 218.36 g/mol, XLogP of 2.70, 3 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)-3-hydroxy-2,4-dimethylpentanethioate is sourced from PubChem (CID 10059256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).