phenyl ethanimidothioate

C8H9NS — CID 110191439

IUPACphenyl ethanimidothioate
SMILES[H]/N=C(\C)Sc1ccccc1
InChIInChI=1S/C8H9NS/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3/b9-7+
InChIKeyKVKRPLKEWYGEPX-VQHVLOKHSA-N
MW151.23 g/mol
LogP2.78
Rot. Bonds1

About phenyl ethanimidothioate

phenyl ethanimidothioate (PubChem CID 110191439) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is phenyl ethanimidothioate.

Molecular Properties

Compound Namephenyl ethanimidothioate
PubChem CID110191439
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Namephenyl ethanimidothioate
SMILES[H]/N=C(\C)Sc1ccccc1
InChIInChI=1S/C8H9NS/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3/b9-7+
InChIKeyKVKRPLKEWYGEPX-VQHVLOKHSA-N
XLogP2.78
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl ethanimidothioate?
The IUPAC name of phenyl ethanimidothioate (CID 110191439) is phenyl ethanimidothioate.
What is the SMILES notation for phenyl ethanimidothioate?
The canonical SMILES for phenyl ethanimidothioate is [H]/N=C(\C)Sc1ccccc1.
What is the InChIKey of phenyl ethanimidothioate?
The InChIKey is KVKRPLKEWYGEPX-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H9NS/c1-7(9)10-8-5-3-2-4-6-8/h2-6,9H,1H3/b9-7+.
What are the key properties of phenyl ethanimidothioate?
phenyl ethanimidothioate has a molecular weight of 151.23 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl ethanimidothioate is sourced from PubChem (CID 110191439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).