2-(3-hydroxyoctylsulfanyl)hexanoic acid

C14H28O3S — CID 18377882

IUPAC2-(3-hydroxyoctylsulfanyl)hexanoic acid
SMILESCCCCCC(O)CCSC(CCCC)C(=O)O
InChIInChI=1S/C14H28O3S/c1-3-5-7-8-12(15)10-11-18-13(14(16)17)9-6-4-2/h12-13,15H,3-11H2,1-2H3,(H,16,17)
InChIKeyDIBKXLAESYPGCU-UHFFFAOYSA-N
MW276.44 g/mol
LogP3.69
Rot. Bonds12

About 2-(3-hydroxyoctylsulfanyl)hexanoic acid

2-(3-hydroxyoctylsulfanyl)hexanoic acid (PubChem CID 18377882) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 2-(3-hydroxyoctylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name2-(3-hydroxyoctylsulfanyl)hexanoic acid
PubChem CID18377882
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name2-(3-hydroxyoctylsulfanyl)hexanoic acid
SMILESCCCCCC(O)CCSC(CCCC)C(=O)O
InChIInChI=1S/C14H28O3S/c1-3-5-7-8-12(15)10-11-18-13(14(16)17)9-6-4-2/h12-13,15H,3-11H2,1-2H3,(H,16,17)
InChIKeyDIBKXLAESYPGCU-UHFFFAOYSA-N
XLogP3.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyoctylsulfanyl)hexanoic acid?
The IUPAC name of 2-(3-hydroxyoctylsulfanyl)hexanoic acid (CID 18377882) is 2-(3-hydroxyoctylsulfanyl)hexanoic acid.
What is the SMILES notation for 2-(3-hydroxyoctylsulfanyl)hexanoic acid?
The canonical SMILES for 2-(3-hydroxyoctylsulfanyl)hexanoic acid is CCCCCC(O)CCSC(CCCC)C(=O)O.
What is the InChIKey of 2-(3-hydroxyoctylsulfanyl)hexanoic acid?
The InChIKey is DIBKXLAESYPGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-3-5-7-8-12(15)10-11-18-13(14(16)17)9-6-4-2/h12-13,15H,3-11H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-hydroxyoctylsulfanyl)hexanoic acid?
2-(3-hydroxyoctylsulfanyl)hexanoic acid has a molecular weight of 276.44 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyoctylsulfanyl)hexanoic acid is sourced from PubChem (CID 18377882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).