(2S,4S)-4-azaniumylthiolane-2-carboxylate

C5H9NO2S — CID 140739347

IUPAC(2S,4S)-4-azaniumylthiolane-2-carboxylate
SMILES[NH3+][C@@H]1CS[C@H](C(=O)[O-])C1
InChIInChI=1S/C5H9NO2S/c6-3-1-4(5(7)8)9-2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
InChIKeyDHQBUVNDDNLKOA-IMJSIDKUSA-N
MW147.20 g/mol
LogP-2.15
Rot. Bonds1

About (2S,4S)-4-azaniumylthiolane-2-carboxylate

(2S,4S)-4-azaniumylthiolane-2-carboxylate (PubChem CID 140739347) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is (2S,4S)-4-azaniumylthiolane-2-carboxylate.

Molecular Properties

Compound Name(2S,4S)-4-azaniumylthiolane-2-carboxylate
PubChem CID140739347
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name(2S,4S)-4-azaniumylthiolane-2-carboxylate
SMILES[NH3+][C@@H]1CS[C@H](C(=O)[O-])C1
InChIInChI=1S/C5H9NO2S/c6-3-1-4(5(7)8)9-2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1
InChIKeyDHQBUVNDDNLKOA-IMJSIDKUSA-N
XLogP-2.15
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-2.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-azaniumylcyclopentane-1-carboxylate
CID 11882159
(2R,4R)-1,3-thiazolidin-3-ium-2,4-dicarboxylate
CID 7062204
(2R)-4-acetylthiomorpholine-2-carboxylate
CID 7129369
cyclohexylazanium;carbonate
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(2R,4R)-4-aminothiolane-2-carboxylic acid
CID 96636367
sodium dithiolane-3-carboxylate
CID 59037046
(2S,4S)-4-aminothiolane-2-carboxylic acid;hydrochloride
CID 122513295
(1R,2R,3R,4S)-3-azaniumylbicyclo[2.2.1]heptane-2-carboxylate
CID 39871103
2,3-dihydro-1-benzothiophene-2-carboxylate
CID 74756271
1,3,5,7-tetrathiocane-2-carboxylate
CID 5046220
(1S,2R,3S,4S)-3-azaniumylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389673
sodium cis-(1S,2S)-2-fluorocyclopropane-1-carboxylate
CID 67083304

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-azaniumylthiolane-2-carboxylate?
The IUPAC name of (2S,4S)-4-azaniumylthiolane-2-carboxylate (CID 140739347) is (2S,4S)-4-azaniumylthiolane-2-carboxylate.
What is the SMILES notation for (2S,4S)-4-azaniumylthiolane-2-carboxylate?
The canonical SMILES for (2S,4S)-4-azaniumylthiolane-2-carboxylate is [NH3+][C@@H]1CS[C@H](C(=O)[O-])C1.
What is the InChIKey of (2S,4S)-4-azaniumylthiolane-2-carboxylate?
The InChIKey is DHQBUVNDDNLKOA-IMJSIDKUSA-N. The full InChI is InChI=1S/C5H9NO2S/c6-3-1-4(5(7)8)9-2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1.
What are the key properties of (2S,4S)-4-azaniumylthiolane-2-carboxylate?
(2S,4S)-4-azaniumylthiolane-2-carboxylate has a molecular weight of 147.20 g/mol, XLogP of -2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-azaniumylthiolane-2-carboxylate is sourced from PubChem (CID 140739347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).