2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid

C9H9NO3S — CID 15648119

IUPAC2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=N\O)c1ccccc1
InChIInChI=1S/C9H9NO3S/c11-8(12)6-14-9(10-13)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-9-
InChIKeyQLRUXFXBMCIGOL-KTKRTIGZSA-N
MW211.24 g/mol
LogP1.64
Rot. Bonds3

About 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid

2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid (PubChem CID 15648119) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid
PubChem CID15648119
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid
SMILESO=C(O)CS/C(=N\O)c1ccccc1
InChIInChI=1S/C9H9NO3S/c11-8(12)6-14-9(10-13)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-9-
InChIKeyQLRUXFXBMCIGOL-KTKRTIGZSA-N
XLogP1.64
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-aminobutyl N-hydroxybenzenecarboximidothioate
CID 88836511
(6Z)-6-hydroxyimino-6-phenylhexanoic acid
CID 121009203
benzoic acid;chromium
CID 139063467
8-hydroxyimino-8-phenyloctanoic acid
CID 85433757
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
ethyl N-hydroxy-2-oxo-2-phenylethanimidate
CID 163663046
CID 172781038
CID 172781038
CID 172781001
CID 172781001
acetic acid;2-hydroxyimino-2-phenylethanol
CID 57373390
methyl N-benzoylbenzenecarboximidothioate
CID 134892296
2-(benzhydrylideneamino)acetic acid
CID 118304722
(NZ)-N-[(3E)-3-hydroxyimino-1,3-diphenylpropylidene]hydroxylamine
CID 6297502

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid (CID 15648119) is 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid is O=C(O)CS/C(=N\O)c1ccccc1.
What is the InChIKey of 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid?
The InChIKey is QLRUXFXBMCIGOL-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-8(12)6-14-9(10-13)7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/b10-9-.
What are the key properties of 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid?
2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid has a molecular weight of 211.24 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid is sourced from PubChem (CID 15648119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).