S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate

C11H22O2S — CID 15091697

IUPACS-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate
SMILESCCC[C@H](O)[C@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyIACTYKCFFQAQBK-IUCAKERBSA-N
MW218.36 g/mol
LogP2.84
Rot. Bonds4

About S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate

S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate (PubChem CID 15091697) 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-methylhexanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate
PubChem CID15091697
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC NameS-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate
SMILESCCC[C@H](O)[C@H](C)C(=O)SC(C)(C)C
InChIInChI=1S/C11H22O2S/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyIACTYKCFFQAQBK-IUCAKERBSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-3-hydroxy-2-methylhexanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate (CID 15091697) is S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate is CCC[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-methylhexanethioate?
The InChIKey is IACTYKCFFQAQBK-IUCAKERBSA-N. The full InChI is InChI=1S/C11H22O2S/c1-6-7-9(12)8(2)10(13)14-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate?
S-tert-butyl (2S,3S)-3-hydroxy-2-methylhexanethioate has a molecular weight of 218.36 g/mol, XLogP of 2.84, 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)-3-hydroxy-2-methylhexanethioate is sourced from PubChem (CID 15091697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).