(2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate

C9H10BrNO2S — CID 25201508

IUPAC(2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate
SMILES[NH3+][C@@H](CSc1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyJULKRQGCYVMHSB-QMMMGPOBSA-N
MW276.16 g/mol
LogP-0.10
Rot. Bonds4

About (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate

(2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate (PubChem CID 25201508) has the molecular formula C9H10BrNO2S and a molecular weight of 276.16 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate
PubChem CID25201508
Molecular FormulaC9H10BrNO2S
Molecular Weight276.16 g/mol
Exact Mass274.96
IUPAC Name(2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate
SMILES[NH3+][C@@H](CSc1ccc(Br)cc1)C(=O)[O-]
InChIInChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
InChIKeyJULKRQGCYVMHSB-QMMMGPOBSA-N
XLogP-0.10
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 5-0.10
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-(4-bromophenyl)sulfanylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate (CID 25201508) is (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate is [NH3+][C@@H](CSc1ccc(Br)cc1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate?
The InChIKey is JULKRQGCYVMHSB-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate?
(2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate has a molecular weight of 276.16 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-(4-bromophenyl)sulfanylpropanoate is sourced from PubChem (CID 25201508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).