2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid

C12H23NO2S — CID 103259903

IUPAC2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid
SMILESCCCCC(NCC1(C)CCCS1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-3-4-6-10(11(14)15)13-9-12(2)7-5-8-16-12/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyUEPVWJNIVDXTSV-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.51
Rot. Bonds7

About 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid

2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid (PubChem CID 103259903) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid
PubChem CID103259903
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid
SMILESCCCCC(NCC1(C)CCCS1)C(=O)O
InChIInChI=1S/C12H23NO2S/c1-3-4-6-10(11(14)15)13-9-12(2)7-5-8-16-12/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyUEPVWJNIVDXTSV-UHFFFAOYSA-N
XLogP2.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 103259883
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
2-[(1-hydroxycyclohexyl)methylamino]hexanoic acid
CID 103253670
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
N-[(2-methylthiolan-2-yl)methyl]pentan-3-amine
CID 80726960
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
N,N-diethyl-2-[(2-methylthiolan-2-yl)methylamino]propanamide
CID 80528101
2-amino-N-[(2-methylthiolan-2-yl)methyl]pentanamide
CID 80736795
2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80743142
2-[(2,2-dimethylcyclopentyl)amino]hexanoic acid
CID 103256663
N-carbamoyl-2-[(2-methylthiolan-2-yl)methylamino]propanamide
CID 80527849
N-[(2-methylthiolan-2-yl)methyl]decan-1-amine
CID 80721703

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid?
The IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid (CID 103259903) is 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid.
What is the SMILES notation for 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid?
The canonical SMILES for 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid is CCCCC(NCC1(C)CCCS1)C(=O)O.
What is the InChIKey of 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid?
The InChIKey is UEPVWJNIVDXTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-4-6-10(11(14)15)13-9-12(2)7-5-8-16-12/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid?
2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid has a molecular weight of 245.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid is sourced from PubChem (CID 103259903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).