8-nonylsulfanyloctanoic acid

C17H34O2S — CID 15775255

IUPAC8-nonylsulfanyloctanoic acid
SMILESCCCCCCCCCSCCCCCCCC(=O)O
InChIInChI=1S/C17H34O2S/c1-2-3-4-5-6-9-12-15-20-16-13-10-7-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKeyIYDVFMFKIKZKEK-UHFFFAOYSA-N
MW302.52 g/mol
LogP5.90
Rot. Bonds16

About 8-nonylsulfanyloctanoic acid

8-nonylsulfanyloctanoic acid (PubChem CID 15775255) has the molecular formula C17H34O2S and a molecular weight of 302.52 g/mol. Its IUPAC name is 8-nonylsulfanyloctanoic acid.

Molecular Properties

Compound Name8-nonylsulfanyloctanoic acid
PubChem CID15775255
Molecular FormulaC17H34O2S
Molecular Weight302.52 g/mol
Exact Mass302.23
IUPAC Name8-nonylsulfanyloctanoic acid
SMILESCCCCCCCCCSCCCCCCCC(=O)O
InChIInChI=1S/C17H34O2S/c1-2-3-4-5-6-9-12-15-20-16-13-10-7-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKeyIYDVFMFKIKZKEK-UHFFFAOYSA-N
XLogP5.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 8-nonylsulfanyloctanoic acid?
The IUPAC name of 8-nonylsulfanyloctanoic acid (CID 15775255) is 8-nonylsulfanyloctanoic acid.
What is the SMILES notation for 8-nonylsulfanyloctanoic acid?
The canonical SMILES for 8-nonylsulfanyloctanoic acid is CCCCCCCCCSCCCCCCCC(=O)O.
What is the InChIKey of 8-nonylsulfanyloctanoic acid?
The InChIKey is IYDVFMFKIKZKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2S/c1-2-3-4-5-6-9-12-15-20-16-13-10-7-8-11-14-17(18)19/h2-16H2,1H3,(H,18,19).
What are the key properties of 8-nonylsulfanyloctanoic acid?
8-nonylsulfanyloctanoic acid has a molecular weight of 302.52 g/mol, XLogP of 5.90, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nonylsulfanyloctanoic acid is sourced from PubChem (CID 15775255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).