5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid

C8H16O3S — CID 116505038

IUPAC5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid
SMILESCCSCCC(O)C(C)C(=O)O
InChIInChI=1S/C8H16O3S/c1-3-12-5-4-7(9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyAGLGRRDHJSDTLV-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.21
Rot. Bonds6

About 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid

5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid (PubChem CID 116505038) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid
PubChem CID116505038
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid
SMILESCCSCCC(O)C(C)C(=O)O
InChIInChI=1S/C8H16O3S/c1-3-12-5-4-7(9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyAGLGRRDHJSDTLV-UHFFFAOYSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 92176584
(3R)-3-hydroxy-5-(methylsulfanyl)pentanoic acid
CID 94425366
S-ethyl (3S)-3-hydroxy-4-methylpentanethioate
CID 11240781
ethyl 2-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dithiolane-2-carboxylate
CID 12119702
S-ethyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386123
S-ethyl (2R,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 14386125
5-Dimethylsulfonio 3-hydroxypentanoate
CID 73835984
(2S,3R)-3-hydroxy-2-methyl-2-prop-2-enylsulfanylpentanoic acid
CID 135057044
methyl (2S,3R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673942
methyl (2S,3S)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 21673943
methyl (2R)-2-ethylsulfanyl-2-fluoro-3-hydroxy-4-methylpentanoate
CID 102533426
Ethyl 5-ethylsulfanyl-2-fluoro-3-hydroxypentanoate
CID 116505045

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid?
The IUPAC name of 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid (CID 116505038) is 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid.
What is the SMILES notation for 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid?
The canonical SMILES for 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid is CCSCCC(O)C(C)C(=O)O.
What is the InChIKey of 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid?
The InChIKey is AGLGRRDHJSDTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-12-5-4-7(9)6(2)8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid?
5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid has a molecular weight of 192.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-3-hydroxy-2-methylpentanoic acid is sourced from PubChem (CID 116505038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).