S-ethyl (3S)-3-hydroxy-4-methylpentanethioate

C8H16O2S — CID 11240781

IUPACS-ethyl (3S)-3-hydroxy-4-methylpentanethioate
SMILESCCSC(=O)C[C@H](O)C(C)C
InChIInChI=1S/C8H16O2S/c1-4-11-8(10)5-7(9)6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyHGTGBIGOLQZGEI-ZETCQYMHSA-N
MW176.28 g/mol
LogP1.67
Rot. Bonds4

About S-ethyl (3S)-3-hydroxy-4-methylpentanethioate

S-ethyl (3S)-3-hydroxy-4-methylpentanethioate (PubChem CID 11240781) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is S-ethyl (3S)-3-hydroxy-4-methylpentanethioate.

Molecular Properties

Compound NameS-ethyl (3S)-3-hydroxy-4-methylpentanethioate
PubChem CID11240781
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC NameS-ethyl (3S)-3-hydroxy-4-methylpentanethioate
SMILESCCSC(=O)C[C@H](O)C(C)C
InChIInChI=1S/C8H16O2S/c1-4-11-8(10)5-7(9)6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyHGTGBIGOLQZGEI-ZETCQYMHSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.67
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-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

Frequently Asked Questions

What is the IUPAC name of S-ethyl (3S)-3-hydroxy-4-methylpentanethioate?
The IUPAC name of S-ethyl (3S)-3-hydroxy-4-methylpentanethioate (CID 11240781) is S-ethyl (3S)-3-hydroxy-4-methylpentanethioate.
What is the SMILES notation for S-ethyl (3S)-3-hydroxy-4-methylpentanethioate?
The canonical SMILES for S-ethyl (3S)-3-hydroxy-4-methylpentanethioate is CCSC(=O)C[C@H](O)C(C)C.
What is the InChIKey of S-ethyl (3S)-3-hydroxy-4-methylpentanethioate?
The InChIKey is HGTGBIGOLQZGEI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-11-8(10)5-7(9)6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of S-ethyl (3S)-3-hydroxy-4-methylpentanethioate?
S-ethyl (3S)-3-hydroxy-4-methylpentanethioate has a molecular weight of 176.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (3S)-3-hydroxy-4-methylpentanethioate is sourced from PubChem (CID 11240781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).