6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid

C10H21NO2S — CID 57323768

IUPAC6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
SMILESCN(C)CCSCCCCCC(=O)O
InChIInChI=1S/C10H21NO2S/c1-11(2)7-9-14-8-5-3-4-6-10(12)13/h3-9H2,1-2H3,(H,12,13)
InChIKeyMCCGGDHFGYBGNS-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.93
Rot. Bonds9

About 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid

6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid (PubChem CID 57323768) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
PubChem CID57323768
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid
SMILESCN(C)CCSCCCCCC(=O)O
InChIInChI=1S/C10H21NO2S/c1-11(2)7-9-14-8-5-3-4-6-10(12)13/h3-9H2,1-2H3,(H,12,13)
InChIKeyMCCGGDHFGYBGNS-UHFFFAOYSA-N
XLogP1.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
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-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
6-octadecylsulfanylhexanoic acid
CID 21260175
6-(3-oxobutylsulfanyl)hexanoic acid
CID 117098058
8-(6-hydroxyhexylsulfanyl)octanoic acid
CID 122401769
6-(5-hydroxypentylsulfanyl)hexanoic acid
CID 57108530
2-(dimethylamino)ethanol;hexanedioic acid
CID 159637742
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
bis(octanoic acid);N,N,N',N'-tetramethylethane-1,2-diamine;zinc
CID 175605017
11-(dimethylcarbamothioylsulfanyl)undecanoic acid
CID 15448416
6-(8-oxooctylsulfanyl)hexanoic acid
CID 155263954
4-(dimethylamino)butanoic acid;molecular chlorine
CID 174526336

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid?
The IUPAC name of 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid (CID 57323768) is 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid.
What is the SMILES notation for 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid?
The canonical SMILES for 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid is CN(C)CCSCCCCCC(=O)O.
What is the InChIKey of 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid?
The InChIKey is MCCGGDHFGYBGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-11(2)7-9-14-8-5-3-4-6-10(12)13/h3-9H2,1-2H3,(H,12,13).
What are the key properties of 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid?
6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylsulfanyl]hexanoic acid is sourced from PubChem (CID 57323768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).