8-prop-2-enylsulfanyloctanoic acid

C11H20O2S — CID 54018874

IUPAC8-prop-2-enylsulfanyloctanoic acid
SMILESC=CCSCCCCCCCC(=O)O
InChIInChI=1S/C11H20O2S/c1-2-9-14-10-7-5-3-4-6-8-11(12)13/h2H,1,3-10H2,(H,12,13)
InChIKeyKXNITSPBJNRRAZ-UHFFFAOYSA-N
MW216.35 g/mol
LogP3.33
Rot. Bonds10

About 8-prop-2-enylsulfanyloctanoic acid

8-prop-2-enylsulfanyloctanoic acid (PubChem CID 54018874) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is 8-prop-2-enylsulfanyloctanoic acid.

Molecular Properties

Compound Name8-prop-2-enylsulfanyloctanoic acid
PubChem CID54018874
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name8-prop-2-enylsulfanyloctanoic acid
SMILESC=CCSCCCCCCCC(=O)O
InChIInChI=1S/C11H20O2S/c1-2-9-14-10-7-5-3-4-6-8-11(12)13/h2H,1,3-10H2,(H,12,13)
InChIKeyKXNITSPBJNRRAZ-UHFFFAOYSA-N
XLogP3.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-prop-2-enylsulfanyloctanoic acid?
The IUPAC name of 8-prop-2-enylsulfanyloctanoic acid (CID 54018874) is 8-prop-2-enylsulfanyloctanoic acid.
What is the SMILES notation for 8-prop-2-enylsulfanyloctanoic acid?
The canonical SMILES for 8-prop-2-enylsulfanyloctanoic acid is C=CCSCCCCCCCC(=O)O.
What is the InChIKey of 8-prop-2-enylsulfanyloctanoic acid?
The InChIKey is KXNITSPBJNRRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2S/c1-2-9-14-10-7-5-3-4-6-8-11(12)13/h2H,1,3-10H2,(H,12,13).
What are the key properties of 8-prop-2-enylsulfanyloctanoic acid?
8-prop-2-enylsulfanyloctanoic acid has a molecular weight of 216.35 g/mol, XLogP of 3.33, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-prop-2-enylsulfanyloctanoic acid is sourced from PubChem (CID 54018874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).