O-phenoxy methanethioate

C7H6O2S — CID 173099719

IUPACO-phenoxy methanethioate
SMILESS=COOc1ccccc1
InChIInChI=1S/C7H6O2S/c10-6-8-9-7-4-2-1-3-5-7/h1-6H
InChIKeyKDAARDBJJBXEFO-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.95
Rot. Bonds3

About O-phenoxy methanethioate

O-phenoxy methanethioate (PubChem CID 173099719) has the molecular formula C7H6O2S and a molecular weight of 154.19 g/mol. Its IUPAC name is O-phenoxy methanethioate.

Molecular Properties

Compound NameO-phenoxy methanethioate
PubChem CID173099719
Molecular FormulaC7H6O2S
Molecular Weight154.19 g/mol
Exact Mass154.01
IUPAC NameO-phenoxy methanethioate
SMILESS=COOc1ccccc1
InChIInChI=1S/C7H6O2S/c10-6-8-9-7-4-2-1-3-5-7/h1-6H
InChIKeyKDAARDBJJBXEFO-UHFFFAOYSA-N
XLogP1.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

azane;phenylperoxybenzene
CID 174490395
potassium;hydride;phenylperoxybenzene
CID 174274599
but-1-enylperoxybenzene
CID 140759609
phenoxy hypochlorite
CID 18939078
O-phenoxyhydroxylamine
CID 20645120
phenyl hypochlorite;titanium
CID 87675742
phenoxy hypofluorite;hydrochloride
CID 161041711
phenylperoxymethanamine
CID 163956445
phosphorosoperoxybenzene
CID 154486762
S-phenylperoxythiohydroxylamine
CID 58723108
phenoxy dihydrogen phosphite
CID 22750423
sodium phenylperoxybenzene
CID 174640898

Frequently Asked Questions

What is the IUPAC name of O-phenoxy methanethioate?
The IUPAC name of O-phenoxy methanethioate (CID 173099719) is O-phenoxy methanethioate.
What is the SMILES notation for O-phenoxy methanethioate?
The canonical SMILES for O-phenoxy methanethioate is S=COOc1ccccc1.
What is the InChIKey of O-phenoxy methanethioate?
The InChIKey is KDAARDBJJBXEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S/c10-6-8-9-7-4-2-1-3-5-7/h1-6H.
What are the key properties of O-phenoxy methanethioate?
O-phenoxy methanethioate has a molecular weight of 154.19 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenoxy methanethioate is sourced from PubChem (CID 173099719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).