(2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile

C12H11BrN2OS — CID 2561573

IUPAC(2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile
SMILESC=C(N)[C@@H](C#N)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5,11H,1,7,15H2/t11-/m1/s1
InChIKeyXZCSONXYSPBMRB-LLVKDONJSA-N
MW311.20 g/mol
LogP2.72
Rot. Bonds5

About (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile

(2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile (PubChem CID 2561573) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile.

Molecular Properties

Compound Name(2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile
PubChem CID2561573
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile
SMILESC=C(N)[C@@H](C#N)C(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C12H11BrN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5,11H,1,7,15H2/t11-/m1/s1
InChIKeyXZCSONXYSPBMRB-LLVKDONJSA-N
XLogP2.72
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile?
The IUPAC name of (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile (CID 2561573) is (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile.
What is the SMILES notation for (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile?
The canonical SMILES for (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile is C=C(N)[C@@H](C#N)C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile?
The InChIKey is XZCSONXYSPBMRB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-8(15)11(6-14)12(16)7-17-10-4-2-9(13)3-5-10/h2-5,11H,1,7,15H2/t11-/m1/s1.
What are the key properties of (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile?
(2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile has a molecular weight of 311.20 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[2-(4-bromophenyl)sulfanylacetyl]but-3-enenitrile is sourced from PubChem (CID 2561573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).