(2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate

C10H14N2O2S — CID 6993376

IUPAC(2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate
SMILES[NH3+][C@H](CSCCc1ccccn1)C(=O)[O-]
InChIInChI=1S/C10H14N2O2S/c11-9(10(13)14)7-15-6-4-8-3-1-2-5-12-8/h1-3,5,9H,4,6-7,11H2,(H,13,14)/t9-/m1/s1
InChIKeyLZHOUAHZPZIFRR-SECBINFHSA-N
MW226.30 g/mol
LogP-1.28
Rot. Bonds6

About (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate

(2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate (PubChem CID 6993376) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate
PubChem CID6993376
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name(2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate
SMILES[NH3+][C@H](CSCCc1ccccn1)C(=O)[O-]
InChIInChI=1S/C10H14N2O2S/c11-9(10(13)14)7-15-6-4-8-3-1-2-5-12-8/h1-3,5,9H,4,6-7,11H2,(H,13,14)/t9-/m1/s1
InChIKeyLZHOUAHZPZIFRR-SECBINFHSA-N
XLogP-1.28
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pyridin-2-ylethylsulfanyl)propane-1,2-diol
CID 79682874
2-methyl-3-(2-pyridin-2-ylethylsulfanyl)propan-1-amine
CID 66225834
2-methyl-2-(2-pyridin-2-ylethylsulfanyl)propanoic acid
CID 81223611
6-pyridin-2-ylhexanoate
CID 7109691
ethylsulfanyl(2-pyridin-2-ylethylsulfanyl)methanone
CID 11138878
(2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate
CID 28776480
2-[2-(2,2-dimethylpropylsulfanyl)ethyl]pyridine
CID 58756663
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
4-ethyl-1-pyridin-2-ylhexan-3-one
CID 105117455
2-(2-hexylsulfanylethyl)pyridine
CID 95562090
2-(2-pyridin-2-ylethylsulfanyl)aniline
CID 12029846
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]pyridine
CID 2172820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate (CID 6993376) is (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate is [NH3+][C@H](CSCCc1ccccn1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate?
The InChIKey is LZHOUAHZPZIFRR-SECBINFHSA-N. The full InChI is InChI=1S/C10H14N2O2S/c11-9(10(13)14)7-15-6-4-8-3-1-2-5-12-8/h1-3,5,9H,4,6-7,11H2,(H,13,14)/t9-/m1/s1.
What are the key properties of (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate?
(2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate has a molecular weight of 226.30 g/mol, XLogP of -1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(2-pyridin-2-ylethylsulfanyl)propanoate is sourced from PubChem (CID 6993376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).