(2R)-2-methanimidoyl-3-sulfanylpropanoic acid

C4H7NO2S — CID 170261019

IUPAC(2R)-2-methanimidoyl-3-sulfanylpropanoic acid
SMILES[H]/N=C/C(CS)C(=O)O
InChIInChI=1S/C4H7NO2S/c5-1-3(2-8)4(6)7/h1,3,5,8H,2H2,(H,6,7)/b5-1+
InChIKeyWFKHNWPQPFXQON-ORCRQEGFSA-N
MW133.17 g/mol
LogP0.27
Rot. Bonds3

About (2R)-2-methanimidoyl-3-sulfanylpropanoic acid

(2R)-2-methanimidoyl-3-sulfanylpropanoic acid (PubChem CID 170261019) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is (2R)-2-methanimidoyl-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-methanimidoyl-3-sulfanylpropanoic acid
PubChem CID170261019
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC Name(2R)-2-methanimidoyl-3-sulfanylpropanoic acid
SMILES[H]/N=C/C(CS)C(=O)O
InChIInChI=1S/C4H7NO2S/c5-1-3(2-8)4(6)7/h1,3,5,8H,2H2,(H,6,7)/b5-1+
InChIKeyWFKHNWPQPFXQON-ORCRQEGFSA-N
XLogP0.27
TPSA61.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
2-methanimidoylhexanoic acid
CID 54460602
2-(hydroxymethyl)-3-iminopropanamide
CID 123742041
(2R)-2-methanimidoyl-4-phenylmethoxybutanoic acid
CID 174455696
(2R)-2-amino-3-iminopropane-1-thiol
CID 90753245
ethyl 2-methanimidoylbutanoate
CID 90815324
methyl (2S)-2-methanimidoylbutanoate
CID 174333241
2-ethenyl-7-iminoheptanoic acid
CID 123493568
3-imino-2-methanimidoylpentanoic acid
CID 123918891
3-methanimidoyl-2-oxohexanal
CID 143350731
2-methanimidoyl-3-oxo-3-phenylpropanoic acid
CID 54510773
3-amino-2,4-diiminobutanoic acid
CID 22352981

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methanimidoyl-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-methanimidoyl-3-sulfanylpropanoic acid (CID 170261019) is (2R)-2-methanimidoyl-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-methanimidoyl-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-methanimidoyl-3-sulfanylpropanoic acid is [H]/N=C/C(CS)C(=O)O.
What is the InChIKey of (2R)-2-methanimidoyl-3-sulfanylpropanoic acid?
The InChIKey is WFKHNWPQPFXQON-ORCRQEGFSA-N. The full InChI is InChI=1S/C4H7NO2S/c5-1-3(2-8)4(6)7/h1,3,5,8H,2H2,(H,6,7)/b5-1+.
What are the key properties of (2R)-2-methanimidoyl-3-sulfanylpropanoic acid?
(2R)-2-methanimidoyl-3-sulfanylpropanoic acid has a molecular weight of 133.17 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methanimidoyl-3-sulfanylpropanoic acid is sourced from PubChem (CID 170261019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).