S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate

C10H19BrO2S — CID 10913015

IUPACS-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate
SMILESCCC[C@H](O)[C@H](Br)C(=O)SC(C)(C)C
InChIInChI=1S/C10H19BrO2S/c1-5-6-7(12)8(11)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyOAOGOCCLOJSVGY-YUMQZZPRSA-N
MW283.23 g/mol
LogP2.97
Rot. Bonds4

About S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate

S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate (PubChem CID 10913015) has the molecular formula C10H19BrO2S and a molecular weight of 283.23 g/mol. Its IUPAC name is S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate
PubChem CID10913015
Molecular FormulaC10H19BrO2S
Molecular Weight283.23 g/mol
Exact Mass282.03
IUPAC NameS-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate
SMILESCCC[C@H](O)[C@H](Br)C(=O)SC(C)(C)C
InChIInChI=1S/C10H19BrO2S/c1-5-6-7(12)8(11)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyOAOGOCCLOJSVGY-YUMQZZPRSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate
CID 14932282
S-tert-butyl (3S)-3-hydroxyhexanethioate
CID 134979110

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate (CID 10913015) is S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate is CCC[C@H](O)[C@H](Br)C(=O)SC(C)(C)C.
What is the InChIKey of S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate?
The InChIKey is OAOGOCCLOJSVGY-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19BrO2S/c1-5-6-7(12)8(11)9(13)14-10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate?
S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate has a molecular weight of 283.23 g/mol, XLogP of 2.97, 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-bromo-3-hydroxyhexanethioate is sourced from PubChem (CID 10913015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).