2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid

C10H19NO2S — CID 79955740

IUPAC2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CSCCC1(C)C
InChIInChI=1S/C10H19NO2S/c1-10(2)4-5-14-7-8(10)11(3)6-9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyKNHRGRWITAKYLQ-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.53
Rot. Bonds3

About 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid

2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid (PubChem CID 79955740) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid
PubChem CID79955740
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C1CSCCC1(C)C
InChIInChI=1S/C10H19NO2S/c1-10(2)4-5-14-7-8(10)11(3)6-9(12)13/h8H,4-7H2,1-3H3,(H,12,13)
InChIKeyKNHRGRWITAKYLQ-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid (CID 79955740) is 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid is CN(CC(=O)O)C1CSCCC1(C)C.
What is the InChIKey of 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid?
The InChIKey is KNHRGRWITAKYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-10(2)4-5-14-7-8(10)11(3)6-9(12)13/h8H,4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid?
2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid has a molecular weight of 217.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylthian-3-yl)-methylamino]acetic acid is sourced from PubChem (CID 79955740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).