(2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate

C7H8BrNO2S — CID 7016819

IUPAC(2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(Br)s1)C(=O)[O-]
InChIInChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1
InChIKeyLKORPMMOJAJYLC-YFKPBYRVSA-N
MW250.12 g/mol
LogP-0.59
Rot. Bonds3

About (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate

(2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate (PubChem CID 7016819) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate
PubChem CID7016819
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name(2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate
SMILES[NH3+][C@@H](Cc1ccc(Br)s1)C(=O)[O-]
InChIInChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1
InChIKeyLKORPMMOJAJYLC-YFKPBYRVSA-N
XLogP-0.59
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate (CID 7016819) is (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate is [NH3+][C@@H](Cc1ccc(Br)s1)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate?
The InChIKey is LKORPMMOJAJYLC-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate?
(2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate has a molecular weight of 250.12 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(5-bromothiophen-2-yl)propanoate is sourced from PubChem (CID 7016819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).