phenyl (1E)-N-hydroxyethanimidothioate

C8H9NOS — CID 13180047

IUPACphenyl (1E)-N-hydroxyethanimidothioate
SMILESC/C(=N\O)Sc1ccccc1
InChIInChI=1S/C8H9NOS/c1-7(9-10)11-8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7+
InChIKeyYMAQTASIDBUZOC-VQHVLOKHSA-N
MW167.23 g/mol
LogP2.59
Rot. Bonds1

About phenyl (1E)-N-hydroxyethanimidothioate

phenyl (1E)-N-hydroxyethanimidothioate (PubChem CID 13180047) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is phenyl (1E)-N-hydroxyethanimidothioate.

Molecular Properties

Compound Namephenyl (1E)-N-hydroxyethanimidothioate
PubChem CID13180047
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Namephenyl (1E)-N-hydroxyethanimidothioate
SMILESC/C(=N\O)Sc1ccccc1
InChIInChI=1S/C8H9NOS/c1-7(9-10)11-8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7+
InChIKeyYMAQTASIDBUZOC-VQHVLOKHSA-N
XLogP2.59
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of phenyl (1E)-N-hydroxyethanimidothioate?
The IUPAC name of phenyl (1E)-N-hydroxyethanimidothioate (CID 13180047) is phenyl (1E)-N-hydroxyethanimidothioate.
What is the SMILES notation for phenyl (1E)-N-hydroxyethanimidothioate?
The canonical SMILES for phenyl (1E)-N-hydroxyethanimidothioate is C/C(=N\O)Sc1ccccc1.
What is the InChIKey of phenyl (1E)-N-hydroxyethanimidothioate?
The InChIKey is YMAQTASIDBUZOC-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H9NOS/c1-7(9-10)11-8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7+.
What are the key properties of phenyl (1E)-N-hydroxyethanimidothioate?
phenyl (1E)-N-hydroxyethanimidothioate has a molecular weight of 167.23 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (1E)-N-hydroxyethanimidothioate is sourced from PubChem (CID 13180047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).