4-heptylsulfanylphenol

C13H20OS — CID 3614283

IUPAC4-heptylsulfanylphenol
SMILESCCCCCCCSc1ccc(O)cc1
InChIInChI=1S/C13H20OS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
InChIKeyZXEYXYIYGROBMR-UHFFFAOYSA-N
MW224.37 g/mol
LogP4.45
Rot. Bonds7

About 4-heptylsulfanylphenol

4-heptylsulfanylphenol (PubChem CID 3614283) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 4-heptylsulfanylphenol.

Molecular Properties

Compound Name4-heptylsulfanylphenol
PubChem CID3614283
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name4-heptylsulfanylphenol
SMILESCCCCCCCSc1ccc(O)cc1
InChIInChI=1S/C13H20OS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3
InChIKeyZXEYXYIYGROBMR-UHFFFAOYSA-N
XLogP4.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 54.45
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 4-heptylsulfanylphenol?
The IUPAC name of 4-heptylsulfanylphenol (CID 3614283) is 4-heptylsulfanylphenol.
What is the SMILES notation for 4-heptylsulfanylphenol?
The canonical SMILES for 4-heptylsulfanylphenol is CCCCCCCSc1ccc(O)cc1.
What is the InChIKey of 4-heptylsulfanylphenol?
The InChIKey is ZXEYXYIYGROBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-2-3-4-5-6-11-15-13-9-7-12(14)8-10-13/h7-10,14H,2-6,11H2,1H3.
What are the key properties of 4-heptylsulfanylphenol?
4-heptylsulfanylphenol has a molecular weight of 224.37 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptylsulfanylphenol is sourced from PubChem (CID 3614283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).