6-(8-oxooctylsulfanyl)hexanoic acid

C14H26O3S — CID 155263954

IUPAC6-(8-oxooctylsulfanyl)hexanoic acid
SMILESO=CCCCCCCCSCCCCCC(=O)O
InChIInChI=1S/C14H26O3S/c15-11-7-3-1-2-4-8-12-18-13-9-5-6-10-14(16)17/h11H,1-10,12-13H2,(H,16,17)
InChIKeyZCPAYTAXMBQPOA-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.90
Rot. Bonds14

About 6-(8-oxooctylsulfanyl)hexanoic acid

6-(8-oxooctylsulfanyl)hexanoic acid (PubChem CID 155263954) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 6-(8-oxooctylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name6-(8-oxooctylsulfanyl)hexanoic acid
PubChem CID155263954
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name6-(8-oxooctylsulfanyl)hexanoic acid
SMILESO=CCCCCCCCSCCCCCC(=O)O
InChIInChI=1S/C14H26O3S/c15-11-7-3-1-2-4-8-12-18-13-9-5-6-10-14(16)17/h11H,1-10,12-13H2,(H,16,17)
InChIKeyZCPAYTAXMBQPOA-UHFFFAOYSA-N
XLogP3.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
6,19-dioxononadecanoic acid
CID 174486192
(E)-14-oxotetradec-9-enoic acid
CID 118354621
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
6-octadecylsulfanylhexanoic acid
CID 21260175
(E)-10-oxodec-4-enoic acid
CID 6365679
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
9,12-dioxododecanoic acid
CID 5312888
butanedioic acid;decanedioic acid;hexanedioic acid;octanedioic acid
CID 157217252
butanedioic acid;decanedioic acid;hexanedioic acid
CID 137367158

Frequently Asked Questions

What is the IUPAC name of 6-(8-oxooctylsulfanyl)hexanoic acid?
The IUPAC name of 6-(8-oxooctylsulfanyl)hexanoic acid (CID 155263954) is 6-(8-oxooctylsulfanyl)hexanoic acid.
What is the SMILES notation for 6-(8-oxooctylsulfanyl)hexanoic acid?
The canonical SMILES for 6-(8-oxooctylsulfanyl)hexanoic acid is O=CCCCCCCCSCCCCCC(=O)O.
What is the InChIKey of 6-(8-oxooctylsulfanyl)hexanoic acid?
The InChIKey is ZCPAYTAXMBQPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c15-11-7-3-1-2-4-8-12-18-13-9-5-6-10-14(16)17/h11H,1-10,12-13H2,(H,16,17).
What are the key properties of 6-(8-oxooctylsulfanyl)hexanoic acid?
6-(8-oxooctylsulfanyl)hexanoic acid has a molecular weight of 274.43 g/mol, XLogP of 3.90, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8-oxooctylsulfanyl)hexanoic acid is sourced from PubChem (CID 155263954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).