(2R)-2-azaniumyl-4-sulfanylbutanoate

C4H9NO2S — CID 6971069

IUPAC(2R)-2-azaniumyl-4-sulfanylbutanoate
SMILES[NH3+][C@H](CCS)C(=O)[O-]
InChIInChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
InChIKeyFFFHZYDWPBMWHY-GSVOUGTGSA-N
MW135.19 g/mol
LogP-2.33
Rot. Bonds3

About (2R)-2-azaniumyl-4-sulfanylbutanoate

(2R)-2-azaniumyl-4-sulfanylbutanoate (PubChem CID 6971069) has the molecular formula C4H9NO2S and a molecular weight of 135.19 g/mol. Its IUPAC name is (2R)-2-azaniumyl-4-sulfanylbutanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-4-sulfanylbutanoate
PubChem CID6971069
Molecular FormulaC4H9NO2S
Molecular Weight135.19 g/mol
Exact Mass135.04
IUPAC Name(2R)-2-azaniumyl-4-sulfanylbutanoate
SMILES[NH3+][C@H](CCS)C(=O)[O-]
InChIInChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
InChIKeyFFFHZYDWPBMWHY-GSVOUGTGSA-N
XLogP-2.33
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-2.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-azaniumyl-3-sulfanylpropanoate
CID 5260155
2,6-bis(azaniumyl)hexanoate
CID 5242389
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate
CID 7019593
(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
CID 25243997
(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
CID 139063890
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
2-azaniumyl-4-[hydroxy(oxido)phosphoryl]butanoate
CID 74551796
(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316
(2S)-2-azaniumyl-6-oxohexanoate
CID 36688062

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-4-sulfanylbutanoate?
The IUPAC name of (2R)-2-azaniumyl-4-sulfanylbutanoate (CID 6971069) is (2R)-2-azaniumyl-4-sulfanylbutanoate.
What is the SMILES notation for (2R)-2-azaniumyl-4-sulfanylbutanoate?
The canonical SMILES for (2R)-2-azaniumyl-4-sulfanylbutanoate is [NH3+][C@H](CCS)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-4-sulfanylbutanoate?
The InChIKey is FFFHZYDWPBMWHY-GSVOUGTGSA-N. The full InChI is InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1.
What are the key properties of (2R)-2-azaniumyl-4-sulfanylbutanoate?
(2R)-2-azaniumyl-4-sulfanylbutanoate has a molecular weight of 135.19 g/mol, XLogP of -2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-4-sulfanylbutanoate is sourced from PubChem (CID 6971069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).