(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid

C9H9NO3S — CID 54458262

IUPAC(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N=S
InChIInChI=1S/C9H9NO3S/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1
InChIKeyWZSWMYZCXGQCFS-QMMMGPOBSA-N
MW211.24 g/mol
LogP1.12
Rot. Bonds4

About (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid

(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid (PubChem CID 54458262) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
PubChem CID54458262
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N=S
InChIInChI=1S/C9H9NO3S/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1
InChIKeyWZSWMYZCXGQCFS-QMMMGPOBSA-N
XLogP1.12
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
(2S)-2-diazenyl-3-(4-hydroxyphenyl)propanoic acid
CID 23386502
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
2-[(1,3-dioxoinden-2-ylidene)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59819289
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
L-Tyrosine (disodium)
CID 66602062
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid (CID 54458262) is (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)N=S.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid?
The InChIKey is WZSWMYZCXGQCFS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,11H,5H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid has a molecular weight of 211.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid is sourced from PubChem (CID 54458262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).