6-(5-carboxypentylsulfanyl)hexanoic acid

C12H22O4S — CID 11108146

IUPAC6-(5-carboxypentylsulfanyl)hexanoic acid
SMILESO=C(O)CCCCCSCCCCCC(=O)O
InChIInChI=1S/C12H22O4S/c13-11(14)7-3-1-5-9-17-10-6-2-4-8-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKeyIWGZYWDZEDWMCR-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.01
Rot. Bonds12

About 6-(5-carboxypentylsulfanyl)hexanoic acid

6-(5-carboxypentylsulfanyl)hexanoic acid (PubChem CID 11108146) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 6-(5-carboxypentylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name6-(5-carboxypentylsulfanyl)hexanoic acid
PubChem CID11108146
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name6-(5-carboxypentylsulfanyl)hexanoic acid
SMILESO=C(O)CCCCCSCCCCCC(=O)O
InChIInChI=1S/C12H22O4S/c13-11(14)7-3-1-5-9-17-10-6-2-4-8-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKeyIWGZYWDZEDWMCR-UHFFFAOYSA-N
XLogP3.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.01
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

10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
6-octadecylsulfanylhexanoic acid
CID 21260175
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
6-(8-oxooctylsulfanyl)hexanoic acid
CID 155263954
5-(3-amino-3-oxopropyl)sulfanylpentanoic acid
CID 117097954
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
CID 57323768
heptadecanedioic acid
CID 3083765
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of 6-(5-carboxypentylsulfanyl)hexanoic acid?
The IUPAC name of 6-(5-carboxypentylsulfanyl)hexanoic acid (CID 11108146) is 6-(5-carboxypentylsulfanyl)hexanoic acid.
What is the SMILES notation for 6-(5-carboxypentylsulfanyl)hexanoic acid?
The canonical SMILES for 6-(5-carboxypentylsulfanyl)hexanoic acid is O=C(O)CCCCCSCCCCCC(=O)O.
What is the InChIKey of 6-(5-carboxypentylsulfanyl)hexanoic acid?
The InChIKey is IWGZYWDZEDWMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c13-11(14)7-3-1-5-9-17-10-6-2-4-8-12(15)16/h1-10H2,(H,13,14)(H,15,16).
What are the key properties of 6-(5-carboxypentylsulfanyl)hexanoic acid?
6-(5-carboxypentylsulfanyl)hexanoic acid has a molecular weight of 262.37 g/mol, XLogP of 3.01, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-carboxypentylsulfanyl)hexanoic acid is sourced from PubChem (CID 11108146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).