methyl (2S,4S)-4-aminothiolane-2-carboxylate

C6H11NO2S — CID 96633981

IUPACmethyl (2S,4S)-4-aminothiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N)CS1
InChIInChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(7)3-10-5/h4-5H,2-3,7H2,1H3/t4-,5-/m0/s1
InChIKeyYVWUCJPPXTUFKU-WHFBIAKZSA-N
MW161.23 g/mol
LogP-0.01
Rot. Bonds1

About methyl (2S,4S)-4-aminothiolane-2-carboxylate

methyl (2S,4S)-4-aminothiolane-2-carboxylate (PubChem CID 96633981) has the molecular formula C6H11NO2S and a molecular weight of 161.23 g/mol. Its IUPAC name is methyl (2S,4S)-4-aminothiolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-aminothiolane-2-carboxylate
PubChem CID96633981
Molecular FormulaC6H11NO2S
Molecular Weight161.23 g/mol
Exact Mass161.05
IUPAC Namemethyl (2S,4S)-4-aminothiolane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N)CS1
InChIInChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(7)3-10-5/h4-5H,2-3,7H2,1H3/t4-,5-/m0/s1
InChIKeyYVWUCJPPXTUFKU-WHFBIAKZSA-N
XLogP-0.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-aminothiolane-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-aminothiolane-2-carboxylate (CID 96633981) is methyl (2S,4S)-4-aminothiolane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-aminothiolane-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-aminothiolane-2-carboxylate is COC(=O)[C@@H]1C[C@H](N)CS1.
What is the InChIKey of methyl (2S,4S)-4-aminothiolane-2-carboxylate?
The InChIKey is YVWUCJPPXTUFKU-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H11NO2S/c1-9-6(8)5-2-4(7)3-10-5/h4-5H,2-3,7H2,1H3/t4-,5-/m0/s1.
What are the key properties of methyl (2S,4S)-4-aminothiolane-2-carboxylate?
methyl (2S,4S)-4-aminothiolane-2-carboxylate has a molecular weight of 161.23 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-aminothiolane-2-carboxylate is sourced from PubChem (CID 96633981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).