S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate

C9H18O2S — CID 14386123

IUPACS-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)C(C)C
InChIInChI=1S/C9H18O2S/c1-5-12-9(11)7(4)8(10)6(2)3/h6-8,10H,5H2,1-4H3/t7-,8+/m0/s1
InChIKeyFUTCWGYFYPRVAM-JGVFFNPUSA-N
MW190.31 g/mol
LogP1.92
Rot. Bonds4

About S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate

S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate (PubChem CID 14386123) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate.

Molecular Properties

Compound NameS-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
PubChem CID14386123
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC NameS-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
SMILESCCSC(=O)[C@@H](C)[C@H](O)C(C)C
InChIInChI=1S/C9H18O2S/c1-5-12-9(11)7(4)8(10)6(2)3/h6-8,10H,5H2,1-4H3/t7-,8+/m0/s1
InChIKeyFUTCWGYFYPRVAM-JGVFFNPUSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.92
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
4-Methyl-2,2-difluoro-3-hydroxypentanethioic acid S-tert-butyl ester
CID 9794763
S-butyl 2,2-difluoro-3-hydroxy-4,4-dimethylpentanethioate
CID 88299094
S-butyl 2,2-difluoro-3-hydroxy-4-methylpentanethioate
CID 88299299
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 (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386125
S-tert-butyl (3R)-3-hydroxy-4-methylpentanethioate
CID 14932285

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate?
The IUPAC name of S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate (CID 14386123) is S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate.
What is the SMILES notation for S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate?
The canonical SMILES for S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate is CCSC(=O)[C@@H](C)[C@H](O)C(C)C.
What is the InChIKey of S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate?
The InChIKey is FUTCWGYFYPRVAM-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-12-9(11)7(4)8(10)6(2)3/h6-8,10H,5H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate?
S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate has a molecular weight of 190.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate is sourced from PubChem (CID 14386123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).