5-ethylsulfanyl-3-hydroxyhexanoic acid

C8H16O3S — CID 18959783

IUPAC5-ethylsulfanyl-3-hydroxyhexanoic acid
SMILESCCSC(C)CC(O)CC(=O)O
InChIInChI=1S/C8H16O3S/c1-3-12-6(2)4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyIRQMXAIFOFJKDK-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.35
Rot. Bonds6

About 5-ethylsulfanyl-3-hydroxyhexanoic acid

5-ethylsulfanyl-3-hydroxyhexanoic acid (PubChem CID 18959783) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 5-ethylsulfanyl-3-hydroxyhexanoic acid.

Molecular Properties

Compound Name5-ethylsulfanyl-3-hydroxyhexanoic acid
PubChem CID18959783
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name5-ethylsulfanyl-3-hydroxyhexanoic acid
SMILESCCSC(C)CC(O)CC(=O)O
InChIInChI=1S/C8H16O3S/c1-3-12-6(2)4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11)
InChIKeyIRQMXAIFOFJKDK-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-3-hydroxyhexanoic acid?
The IUPAC name of 5-ethylsulfanyl-3-hydroxyhexanoic acid (CID 18959783) is 5-ethylsulfanyl-3-hydroxyhexanoic acid.
What is the SMILES notation for 5-ethylsulfanyl-3-hydroxyhexanoic acid?
The canonical SMILES for 5-ethylsulfanyl-3-hydroxyhexanoic acid is CCSC(C)CC(O)CC(=O)O.
What is the InChIKey of 5-ethylsulfanyl-3-hydroxyhexanoic acid?
The InChIKey is IRQMXAIFOFJKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-3-12-6(2)4-7(9)5-8(10)11/h6-7,9H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 5-ethylsulfanyl-3-hydroxyhexanoic acid?
5-ethylsulfanyl-3-hydroxyhexanoic acid has a molecular weight of 192.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-3-hydroxyhexanoic acid is sourced from PubChem (CID 18959783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).