4-aminothiane-4-carboxylic acid;hydrochloride

C6H12ClNO2S — CID 2734407

IUPAC4-aminothiane-4-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCSCC1
InChIInChI=1S/C6H11NO2S.ClH/c7-6(5(8)9)1-3-10-4-2-6;/h1-4,7H2,(H,8,9);1H
InChIKeyXALTWSZOXHORRK-UHFFFAOYSA-N
MW197.69 g/mol
LogP0.72
Rot. Bonds1

About 4-aminothiane-4-carboxylic acid;hydrochloride

4-aminothiane-4-carboxylic acid;hydrochloride (PubChem CID 2734407) has the molecular formula C6H12ClNO2S and a molecular weight of 197.69 g/mol. Its IUPAC name is 4-aminothiane-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-aminothiane-4-carboxylic acid;hydrochloride
PubChem CID2734407
Molecular FormulaC6H12ClNO2S
Molecular Weight197.69 g/mol
Exact Mass197.03
IUPAC Name4-aminothiane-4-carboxylic acid;hydrochloride
SMILESCl.NC1(C(=O)O)CCSCC1
InChIInChI=1S/C6H11NO2S.ClH/c7-6(5(8)9)1-3-10-4-2-6;/h1-4,7H2,(H,8,9);1H
InChIKeyXALTWSZOXHORRK-UHFFFAOYSA-N
XLogP0.72
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.69
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-aminothiane-4-carboxylic acid;hydrochloride?
The IUPAC name of 4-aminothiane-4-carboxylic acid;hydrochloride (CID 2734407) is 4-aminothiane-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-aminothiane-4-carboxylic acid;hydrochloride?
The canonical SMILES for 4-aminothiane-4-carboxylic acid;hydrochloride is Cl.NC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-aminothiane-4-carboxylic acid;hydrochloride?
The InChIKey is XALTWSZOXHORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S.ClH/c7-6(5(8)9)1-3-10-4-2-6;/h1-4,7H2,(H,8,9);1H.
What are the key properties of 4-aminothiane-4-carboxylic acid;hydrochloride?
4-aminothiane-4-carboxylic acid;hydrochloride has a molecular weight of 197.69 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminothiane-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 2734407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).