O-phenyl 2-fluoropropanethioate

C9H9FOS — CID 87720516

IUPACO-phenyl 2-fluoropropanethioate
SMILESCC(F)C(=S)Oc1ccccc1
InChIInChI=1S/C9H9FOS/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPEGSKGZAPQKBES-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.75
Rot. Bonds2

About O-phenyl 2-fluoropropanethioate

O-phenyl 2-fluoropropanethioate (PubChem CID 87720516) has the molecular formula C9H9FOS and a molecular weight of 184.24 g/mol. Its IUPAC name is O-phenyl 2-fluoropropanethioate.

Molecular Properties

Compound NameO-phenyl 2-fluoropropanethioate
PubChem CID87720516
Molecular FormulaC9H9FOS
Molecular Weight184.24 g/mol
Exact Mass184.04
IUPAC NameO-phenyl 2-fluoropropanethioate
SMILESCC(F)C(=S)Oc1ccccc1
InChIInChI=1S/C9H9FOS/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyPEGSKGZAPQKBES-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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phenyl N-(propan-2-ylcarbamothioyl)carbamate
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diphenyl 2-but-3-en-2-ylpropanedioate
CID 171777600
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CID 19419895
phenyl 2,6-di(propan-2-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of O-phenyl 2-fluoropropanethioate?
The IUPAC name of O-phenyl 2-fluoropropanethioate (CID 87720516) is O-phenyl 2-fluoropropanethioate.
What is the SMILES notation for O-phenyl 2-fluoropropanethioate?
The canonical SMILES for O-phenyl 2-fluoropropanethioate is CC(F)C(=S)Oc1ccccc1.
What is the InChIKey of O-phenyl 2-fluoropropanethioate?
The InChIKey is PEGSKGZAPQKBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FOS/c1-7(10)9(12)11-8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of O-phenyl 2-fluoropropanethioate?
O-phenyl 2-fluoropropanethioate has a molecular weight of 184.24 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl 2-fluoropropanethioate is sourced from PubChem (CID 87720516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).