3-aminothiane-3-carboxylic acid

C6H11NO2S — CID 53401099

IUPAC3-aminothiane-3-carboxylic acid
SMILESNC1(C(=O)O)CCCSC1
InChIInChI=1S/C6H11NO2S/c7-6(5(8)9)2-1-3-10-4-6/h1-4,7H2,(H,8,9)
InChIKeyCEBWQLZTRFNDJU-UHFFFAOYSA-N
MW161.23 g/mol
LogP0.30
Rot. Bonds1

About 3-aminothiane-3-carboxylic acid

3-aminothiane-3-carboxylic acid (PubChem CID 53401099) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is 3-aminothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-aminothiane-3-carboxylic acid
PubChem CID53401099
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Name3-aminothiane-3-carboxylic acid
SMILESNC1(C(=O)O)CCCSC1
InChIInChI=1S/C6H11NO2S/c7-6(5(8)9)2-1-3-10-4-6/h1-4,7H2,(H,8,9)
InChIKeyCEBWQLZTRFNDJU-UHFFFAOYSA-N
XLogP0.30
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 ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-aminothiane-3-carboxylic acid?
The IUPAC name of 3-aminothiane-3-carboxylic acid (CID 53401099) is 3-aminothiane-3-carboxylic acid.
What is the SMILES notation for 3-aminothiane-3-carboxylic acid?
The canonical SMILES for 3-aminothiane-3-carboxylic acid is NC1(C(=O)O)CCCSC1.
What is the InChIKey of 3-aminothiane-3-carboxylic acid?
The InChIKey is CEBWQLZTRFNDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S/c7-6(5(8)9)2-1-3-10-4-6/h1-4,7H2,(H,8,9).
What are the key properties of 3-aminothiane-3-carboxylic acid?
3-aminothiane-3-carboxylic acid has a molecular weight of 161.23 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminothiane-3-carboxylic acid is sourced from PubChem (CID 53401099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).