(2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate

C6H13NO2S — CID 51351776

IUPAC(2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate
SMILESC[NH2+][C@@H](CCSC)C(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyYAXAFCHJCYILRU-YFKPBYRVSA-N
MW163.24 g/mol
LogP-1.95
Rot. Bonds5

About (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate

(2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate (PubChem CID 51351776) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate
PubChem CID51351776
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate
SMILESC[NH2+][C@@H](CCSC)C(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyYAXAFCHJCYILRU-YFKPBYRVSA-N
XLogP-1.95
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-1.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate (CID 51351776) is (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate is C[NH2+][C@@H](CCSC)C(=O)[O-].
What is the InChIKey of (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate?
The InChIKey is YAXAFCHJCYILRU-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-7-5(6(8)9)3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate?
(2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate has a molecular weight of 163.24 g/mol, XLogP of -1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylazaniumyl)-4-methylsulfanylbutanoate is sourced from PubChem (CID 51351776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).