8-(6-hydroxyhexylsulfanyl)octanoic acid

C14H28O3S — CID 122401769

IUPAC8-(6-hydroxyhexylsulfanyl)octanoic acid
SMILESO=C(O)CCCCCCCSCCCCCCO
InChIInChI=1S/C14H28O3S/c15-11-7-3-5-9-13-18-12-8-4-1-2-6-10-14(16)17/h15H,1-13H2,(H,16,17)
InChIKeyVZHMTZLZVQTXQY-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.70
Rot. Bonds14

About 8-(6-hydroxyhexylsulfanyl)octanoic acid

8-(6-hydroxyhexylsulfanyl)octanoic acid (PubChem CID 122401769) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 8-(6-hydroxyhexylsulfanyl)octanoic acid.

Molecular Properties

Compound Name8-(6-hydroxyhexylsulfanyl)octanoic acid
PubChem CID122401769
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name8-(6-hydroxyhexylsulfanyl)octanoic acid
SMILESO=C(O)CCCCCCCSCCCCCCO
InChIInChI=1S/C14H28O3S/c15-11-7-3-5-9-13-18-12-8-4-1-2-6-10-14(16)17/h15H,1-13H2,(H,16,17)
InChIKeyVZHMTZLZVQTXQY-UHFFFAOYSA-N
XLogP3.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.70
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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Related Compounds

6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
38-hydroxyoctatriacontanoic acid
CID 18981443
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
10-hydroxydecanoic acid
CID 138734563
31-hydroxyhentriacontanoic acid
CID 71339995
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937

Frequently Asked Questions

What is the IUPAC name of 8-(6-hydroxyhexylsulfanyl)octanoic acid?
The IUPAC name of 8-(6-hydroxyhexylsulfanyl)octanoic acid (CID 122401769) is 8-(6-hydroxyhexylsulfanyl)octanoic acid.
What is the SMILES notation for 8-(6-hydroxyhexylsulfanyl)octanoic acid?
The canonical SMILES for 8-(6-hydroxyhexylsulfanyl)octanoic acid is O=C(O)CCCCCCCSCCCCCCO.
What is the InChIKey of 8-(6-hydroxyhexylsulfanyl)octanoic acid?
The InChIKey is VZHMTZLZVQTXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c15-11-7-3-5-9-13-18-12-8-4-1-2-6-10-14(16)17/h15H,1-13H2,(H,16,17).
What are the key properties of 8-(6-hydroxyhexylsulfanyl)octanoic acid?
8-(6-hydroxyhexylsulfanyl)octanoic acid has a molecular weight of 276.44 g/mol, XLogP of 3.70, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-hydroxyhexylsulfanyl)octanoic acid is sourced from PubChem (CID 122401769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).