3-ethylsulfanyl-2-hydroxyoctanoic acid

C10H20O3S — CID 87641985

IUPAC3-ethylsulfanyl-2-hydroxyoctanoic acid
SMILESCCCCCC(SCC)C(O)C(=O)O
InChIInChI=1S/C10H20O3S/c1-3-5-6-7-8(14-4-2)9(11)10(12)13/h8-9,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyDEKDHXDXMGDBGT-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.13
Rot. Bonds8

About 3-ethylsulfanyl-2-hydroxyoctanoic acid

3-ethylsulfanyl-2-hydroxyoctanoic acid (PubChem CID 87641985) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 3-ethylsulfanyl-2-hydroxyoctanoic acid.

Molecular Properties

Compound Name3-ethylsulfanyl-2-hydroxyoctanoic acid
PubChem CID87641985
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name3-ethylsulfanyl-2-hydroxyoctanoic acid
SMILESCCCCCC(SCC)C(O)C(=O)O
InChIInChI=1S/C10H20O3S/c1-3-5-6-7-8(14-4-2)9(11)10(12)13/h8-9,11H,3-7H2,1-2H3,(H,12,13)
InChIKeyDEKDHXDXMGDBGT-UHFFFAOYSA-N
XLogP2.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.13
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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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-2-hydroxyoctanoic acid?
The IUPAC name of 3-ethylsulfanyl-2-hydroxyoctanoic acid (CID 87641985) is 3-ethylsulfanyl-2-hydroxyoctanoic acid.
What is the SMILES notation for 3-ethylsulfanyl-2-hydroxyoctanoic acid?
The canonical SMILES for 3-ethylsulfanyl-2-hydroxyoctanoic acid is CCCCCC(SCC)C(O)C(=O)O.
What is the InChIKey of 3-ethylsulfanyl-2-hydroxyoctanoic acid?
The InChIKey is DEKDHXDXMGDBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-3-5-6-7-8(14-4-2)9(11)10(12)13/h8-9,11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 3-ethylsulfanyl-2-hydroxyoctanoic acid?
3-ethylsulfanyl-2-hydroxyoctanoic acid has a molecular weight of 220.33 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-2-hydroxyoctanoic acid is sourced from PubChem (CID 87641985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).