6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid

C11H23NO2S — CID 112661582

IUPAC6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
SMILESCSCC(C)N(C)CCCCCC(=O)O
InChIInChI=1S/C11H23NO2S/c1-10(9-15-3)12(2)8-6-4-5-7-11(13)14/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyFWDSRHBTTVHGBH-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.31
Rot. Bonds9

About 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid

6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid (PubChem CID 112661582) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
PubChem CID112661582
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
SMILESCSCC(C)N(C)CCCCCC(=O)O
InChIInChI=1S/C11H23NO2S/c1-10(9-15-3)12(2)8-6-4-5-7-11(13)14/h10H,4-9H2,1-3H3,(H,13,14)
InChIKeyFWDSRHBTTVHGBH-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.31
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-[1-hydroxypropan-2-yl(methyl)amino]hexanoic acid
CID 104552515
methyl 4-[methyl(1-methylsulfanylpropan-2-yl)amino]butanoate
CID 112692200
4-[methyl(1-methylsulfanylpropan-2-yl)amino]butan-2-one
CID 112702867
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexane-1-thiol
CID 112667562
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1-phenylbutan-1-one
CID 112662103
6-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]hexanoic acid
CID 173485734
12-[2-hydroxypropyl(methyl)amino]dodecanoic acid
CID 88635021
4-[methyl(1-methylsulfanylpropan-2-yl)amino]-4-oxobutanoic acid
CID 112555224
9-[dithiocarboxy(methyl)amino]nonanoic acid
CID 132584714
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
N-(2-cyanoethyl)-N-methyl-3-[methyl(1-methylsulfanylpropan-2-yl)amino]propanamide
CID 112706646

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid?
The IUPAC name of 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid (CID 112661582) is 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid?
The canonical SMILES for 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid is CSCC(C)N(C)CCCCCC(=O)O.
What is the InChIKey of 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid?
The InChIKey is FWDSRHBTTVHGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-10(9-15-3)12(2)8-6-4-5-7-11(13)14/h10H,4-9H2,1-3H3,(H,13,14).
What are the key properties of 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid?
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid has a molecular weight of 233.38 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid is sourced from PubChem (CID 112661582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).