2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid

C11H22N2O2S — CID 107426123

IUPAC2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)CC1CCSC1
InChIInChI=1S/C11H22N2O2S/c1-12(2)4-5-13(8-11(14)15)7-10-3-6-16-9-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyHCHGSCXCFGZHFE-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.69
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid

2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid (PubChem CID 107426123) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid
PubChem CID107426123
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)CC1CCSC1
InChIInChI=1S/C11H22N2O2S/c1-12(2)4-5-13(8-11(14)15)7-10-3-6-16-9-10/h10H,3-9H2,1-2H3,(H,14,15)
InChIKeyHCHGSCXCFGZHFE-UHFFFAOYSA-N
XLogP0.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[propan-2-yl(thiolan-3-ylmethyl)amino]acetic acid
CID 107133659
2-[cyclopropylmethyl-[2-(diethylamino)ethyl]amino]acetic acid
CID 43656536
2-[2-(dimethylamino)ethyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]acetic acid
CID 107425042
2-[2-(dimethylamino)ethyl-[(5-oxopyrrolidin-2-yl)methyl]amino]acetic acid
CID 107530443
N'-ethyl-N'-(thiolan-3-ylmethyl)ethane-1,2-diamine
CID 103102154
2-[2-aminoethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425136
2-[tert-butyl(thiolan-3-ylmethylcarbamoyl)amino]acetic acid
CID 107297379
N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride
CID 82395503
2-[ethyl-[methyl(thiolan-3-yl)carbamoyl]amino]acetic acid
CID 61198741
2-[cyclobutylmethyl(2-methoxyethyl)amino]acetic acid
CID 65457394
4-[propyl(thiolan-3-ylmethyl)amino]oxolane-3-carboxylic acid
CID 107133724
1-(thiolan-3-yl)propan-2-one
CID 82651393

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid (CID 107426123) is 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid is CN(C)CCN(CC(=O)O)CC1CCSC1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid?
The InChIKey is HCHGSCXCFGZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-12(2)4-5-13(8-11(14)15)7-10-3-6-16-9-10/h10H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid has a molecular weight of 246.38 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(thiolan-3-ylmethyl)amino]acetic acid is sourced from PubChem (CID 107426123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).