(2R)-2-azaniumyl-3-benzylsulfinylpropanoate

C10H13NO3S — CID 91820550

IUPAC(2R)-2-azaniumyl-3-benzylsulfinylpropanoate
SMILES[NH3+][C@@H](CS(=O)Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1
InChIKeyOBQBHBOGTLPNJM-HJULIUOESA-N
MW227.28 g/mol
LogP-1.70
Rot. Bonds5

About (2R)-2-azaniumyl-3-benzylsulfinylpropanoate

(2R)-2-azaniumyl-3-benzylsulfinylpropanoate (PubChem CID 91820550) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-benzylsulfinylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-benzylsulfinylpropanoate
PubChem CID91820550
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(2R)-2-azaniumyl-3-benzylsulfinylpropanoate
SMILES[NH3+][C@@H](CS(=O)Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1
InChIKeyOBQBHBOGTLPNJM-HJULIUOESA-N
XLogP-1.70
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-benzylsulfinylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-benzylsulfinylpropanoate (CID 91820550) is (2R)-2-azaniumyl-3-benzylsulfinylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-benzylsulfinylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-benzylsulfinylpropanoate is [NH3+][C@@H](CS(=O)Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-benzylsulfinylpropanoate?
The InChIKey is OBQBHBOGTLPNJM-HJULIUOESA-N. The full InChI is InChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-benzylsulfinylpropanoate?
(2R)-2-azaniumyl-3-benzylsulfinylpropanoate has a molecular weight of 227.28 g/mol, XLogP of -1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-benzylsulfinylpropanoate is sourced from PubChem (CID 91820550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).