2-amino-2-(thian-4-yl)acetic acid

C7H13NO2S — CID 22309154

IUPAC2-amino-2-(thian-4-yl)acetic acid
SMILESNC(C(=O)O)C1CCSCC1
InChIInChI=1S/C7H13NO2S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6H,1-4,8H2,(H,9,10)
InChIKeyAXPLBJKDQVVEBD-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.54
Rot. Bonds2

About 2-amino-2-(thian-4-yl)acetic acid

2-amino-2-(thian-4-yl)acetic acid (PubChem CID 22309154) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-amino-2-(thian-4-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(thian-4-yl)acetic acid
PubChem CID22309154
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-amino-2-(thian-4-yl)acetic acid
SMILESNC(C(=O)O)C1CCSCC1
InChIInChI=1S/C7H13NO2S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6H,1-4,8H2,(H,9,10)
InChIKeyAXPLBJKDQVVEBD-UHFFFAOYSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-amino-2-(thian-4-yl)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-amino-2-(thian-4-yl)acetic acid?
The IUPAC name of 2-amino-2-(thian-4-yl)acetic acid (CID 22309154) is 2-amino-2-(thian-4-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(thian-4-yl)acetic acid?
The canonical SMILES for 2-amino-2-(thian-4-yl)acetic acid is NC(C(=O)O)C1CCSCC1.
What is the InChIKey of 2-amino-2-(thian-4-yl)acetic acid?
The InChIKey is AXPLBJKDQVVEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6H,1-4,8H2,(H,9,10).
What are the key properties of 2-amino-2-(thian-4-yl)acetic acid?
2-amino-2-(thian-4-yl)acetic acid has a molecular weight of 175.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(thian-4-yl)acetic acid is sourced from PubChem (CID 22309154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).