(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid

C16H12N2O2S — CID 736253

IUPAC(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid
SMILESO=C(O)[C@@H](Sc1cnc2ccccc2n1)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c19-16(20)15(11-6-2-1-3-7-11)21-14-10-17-12-8-4-5-9-13(12)18-14/h1-10,15H,(H,19,20)/t15-/m0/s1
InChIKeyHCPSYWQSQVFIRP-HNNXBMFYSA-N
MW296.35 g/mol
LogP3.55
Rot. Bonds4

About (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid

(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid (PubChem CID 736253) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid.

Molecular Properties

Compound Name(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid
PubChem CID736253
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid
SMILESO=C(O)[C@@H](Sc1cnc2ccccc2n1)c1ccccc1
InChIInChI=1S/C16H12N2O2S/c19-16(20)15(11-6-2-1-3-7-11)21-14-10-17-12-8-4-5-9-13(12)18-14/h1-10,15H,(H,19,20)/t15-/m0/s1
InChIKeyHCPSYWQSQVFIRP-HNNXBMFYSA-N
XLogP3.55
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid?
The IUPAC name of (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid (CID 736253) is (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid.
What is the SMILES notation for (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid?
The canonical SMILES for (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid is O=C(O)[C@@H](Sc1cnc2ccccc2n1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid?
The InChIKey is HCPSYWQSQVFIRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c19-16(20)15(11-6-2-1-3-7-11)21-14-10-17-12-8-4-5-9-13(12)18-14/h1-10,15H,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid?
(2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid has a molecular weight of 296.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-quinoxalin-2-ylsulfanylacetic acid is sourced from PubChem (CID 736253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).