3-aminothiane-2-carboxylic acid

C6H11NO2S — CID 19591724

IUPAC3-aminothiane-2-carboxylic acid
SMILESNC1CCCSC1C(=O)O
InChIInChI=1S/C6H11NO2S/c7-4-2-1-3-10-5(4)6(8)9/h4-5H,1-3,7H2,(H,8,9)
InChIKeyRAGFYRHUVWLSPT-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.29
Rot. Bonds1

About 3-aminothiane-2-carboxylic acid

3-aminothiane-2-carboxylic acid (PubChem CID 19591724) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-aminothiane-2-carboxylic acid.

Molecular Properties

Compound Name3-aminothiane-2-carboxylic acid
PubChem CID19591724
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name3-aminothiane-2-carboxylic acid
SMILESNC1CCCSC1C(=O)O
InChIInChI=1S/C6H11NO2S/c7-4-2-1-3-10-5(4)6(8)9/h4-5H,1-3,7H2,(H,8,9)
InChIKeyRAGFYRHUVWLSPT-UHFFFAOYSA-N
XLogP0.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-aminothiane-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3S)-3-hydroxythiolane-2-carboxylic acid
CID 93488633
cis-(1R,2S)-2-aminocyclohexane-1-carboxylic acid
CID 2724639
(1R,6R)-2-thiabicyclo[4.1.0]heptane-7-carboxylic acid
CID 84650797
oxalic acid;platinum(2+);trans-(1S,2S)-cyclohexane-1,2-diamine
CID 163285607
acetic acid;cyclohexane-1,2-diamine
CID 67321744
acetic acid;trans-(1R,2R)-cyclohexane-1,2-diamine
CID 159991522
cyclohexane-1,2-diamine;oxalic acid;platinum(2+)
CID 6394767
trans-(1S,2S)-2-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 56971751
cis-(1R,2S)-2-aminocyclohexane-1-carboxylic acid;hydrobromide
CID 24751167
cis-(1R,2S)-2-aminocycloheptane-1-carboxylic acid;cis-(1S,2R)-2-aminocycloheptane-1-carboxylic acid
CID 127239829
bis(cis-(1R,2S)-2-aminocyclopentane-1-carboxylic acid);hydrate;dihydrochloride
CID 2725066
trans-(1S,2S)-2-aminocycloheptane-1-carboxylic acid;hydrochloride
CID 131632809

Frequently Asked Questions

What is the IUPAC name of 3-aminothiane-2-carboxylic acid?
The IUPAC name of 3-aminothiane-2-carboxylic acid (CID 19591724) is 3-aminothiane-2-carboxylic acid.
What is the SMILES notation for 3-aminothiane-2-carboxylic acid?
The canonical SMILES for 3-aminothiane-2-carboxylic acid is NC1CCCSC1C(=O)O.
What is the InChIKey of 3-aminothiane-2-carboxylic acid?
The InChIKey is RAGFYRHUVWLSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c7-4-2-1-3-10-5(4)6(8)9/h4-5H,1-3,7H2,(H,8,9).
What are the key properties of 3-aminothiane-2-carboxylic acid?
3-aminothiane-2-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminothiane-2-carboxylic acid is sourced from PubChem (CID 19591724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).