5-ethoxy-2-(sulfanylmethyl)hexanoic acid

C9H18O3S — CID 87774696

IUPAC5-ethoxy-2-(sulfanylmethyl)hexanoic acid
SMILESCCOC(C)CCC(CS)C(=O)O
InChIInChI=1S/C9H18O3S/c1-3-12-7(2)4-5-8(6-13)9(10)11/h7-8,13H,3-6H2,1-2H3,(H,10,11)
InChIKeyJBPLNEPAGYTNFB-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.82
Rot. Bonds7

About 5-ethoxy-2-(sulfanylmethyl)hexanoic acid

5-ethoxy-2-(sulfanylmethyl)hexanoic acid (PubChem CID 87774696) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-ethoxy-2-(sulfanylmethyl)hexanoic acid.

Molecular Properties

Compound Name5-ethoxy-2-(sulfanylmethyl)hexanoic acid
PubChem CID87774696
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name5-ethoxy-2-(sulfanylmethyl)hexanoic acid
SMILESCCOC(C)CCC(CS)C(=O)O
InChIInChI=1S/C9H18O3S/c1-3-12-7(2)4-5-8(6-13)9(10)11/h7-8,13H,3-6H2,1-2H3,(H,10,11)
InChIKeyJBPLNEPAGYTNFB-UHFFFAOYSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-(sulfanylmethyl)hexanoic acid?
The IUPAC name of 5-ethoxy-2-(sulfanylmethyl)hexanoic acid (CID 87774696) is 5-ethoxy-2-(sulfanylmethyl)hexanoic acid.
What is the SMILES notation for 5-ethoxy-2-(sulfanylmethyl)hexanoic acid?
The canonical SMILES for 5-ethoxy-2-(sulfanylmethyl)hexanoic acid is CCOC(C)CCC(CS)C(=O)O.
What is the InChIKey of 5-ethoxy-2-(sulfanylmethyl)hexanoic acid?
The InChIKey is JBPLNEPAGYTNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-12-7(2)4-5-8(6-13)9(10)11/h7-8,13H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 5-ethoxy-2-(sulfanylmethyl)hexanoic acid?
5-ethoxy-2-(sulfanylmethyl)hexanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-(sulfanylmethyl)hexanoic acid is sourced from PubChem (CID 87774696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).