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

C10H19BrO2S — CID 14932282

IUPACS-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate
SMILESCC(C)[C@H](O)[C@H](Br)C(=O)SC(C)(C)C
InChIInChI=1S/C10H19BrO2S/c1-6(2)8(12)7(11)9(13)14-10(3,4)5/h6-8,12H,1-5H3/t7-,8-/m0/s1
InChIKeySZVHPQBGWZSHGF-YUMQZZPRSA-N
MW283.23 g/mol
LogP2.83
Rot. Bonds3

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

S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate (PubChem CID 14932282) 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-hydroxy-4-methylpentanethioate.

Molecular Properties

Compound NameS-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate
PubChem CID14932282
Molecular FormulaC10H19BrO2S
Molecular Weight283.23 g/mol
Exact Mass282.03
IUPAC NameS-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate
SMILESCC(C)[C@H](O)[C@H](Br)C(=O)SC(C)(C)C
InChIInChI=1S/C10H19BrO2S/c1-6(2)8(12)7(11)9(13)14-10(3,4)5/h6-8,12H,1-5H3/t7-,8-/m0/s1
InChIKeySZVHPQBGWZSHGF-YUMQZZPRSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.83
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'}

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

S-tert-butyl (2S,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 10059256
S-tert-butyl (2S,3S)-2-bromo-3-hydroxyhexanethioate
CID 10913015
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-tert-butyl (3R)-3-hydroxy-4-methylpentanethioate
CID 14932285
S-tert-butyl (3S)-3-hydroxy-4-methylpentanethioate
CID 101210037

Frequently Asked Questions

What is the IUPAC name of S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate?
The IUPAC name of S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate (CID 14932282) is S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate.
What is the SMILES notation for S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate?
The canonical SMILES for S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate is CC(C)[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-hydroxy-4-methylpentanethioate?
The InChIKey is SZVHPQBGWZSHGF-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19BrO2S/c1-6(2)8(12)7(11)9(13)14-10(3,4)5/h6-8,12H,1-5H3/t7-,8-/m0/s1.
What are the key properties of S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate?
S-tert-butyl (2S,3S)-2-bromo-3-hydroxy-4-methylpentanethioate has a molecular weight of 283.23 g/mol, XLogP of 2.83, 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)-2-bromo-3-hydroxy-4-methylpentanethioate is sourced from PubChem (CID 14932282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).