[(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium

C12H12BrN2OS+ — CID 7042969

IUPAC[(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[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/p+1/t11-/m1/s1
InChIKeyXZCSONXYSPBMRB-LLVKDONJSA-O
MW312.21 g/mol
LogP2.01
Rot. Bonds5

About [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium

[(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium (PubChem CID 7042969) has the molecular formula C12H12BrN2OS+ and a molecular weight of 312.21 g/mol. Its IUPAC name is [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium.

Molecular Properties

Compound Name[(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium
PubChem CID7042969
Molecular FormulaC12H12BrN2OS+
Molecular Weight312.21 g/mol
Exact Mass310.98
IUPAC Name[(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[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/p+1/t11-/m1/s1
InChIKeyXZCSONXYSPBMRB-LLVKDONJSA-O
XLogP2.01
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium?
The IUPAC name of [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium (CID 7042969) is [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium.
What is the SMILES notation for [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium?
The canonical SMILES for [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium is C=C([NH3+])[C@@H](C#N)C(=O)CSc1ccc(Br)cc1.
What is the InChIKey of [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium?
The InChIKey is XZCSONXYSPBMRB-LLVKDONJSA-O. 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/p+1/t11-/m1/s1.
What are the key properties of [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium?
[(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium has a molecular weight of 312.21 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(4-bromophenyl)sulfanyl-3-cyano-4-oxopent-1-en-2-yl]azanium is sourced from PubChem (CID 7042969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).