3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene

C9H10ClFO2S — CID 58964768

IUPAC3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene
SMILESCCSOOc1ccc(C)c(Cl)c1F
InChIInChI=1S/C9H10ClFO2S/c1-3-14-13-12-7-5-4-6(2)8(10)9(7)11/h4-5H,3H2,1-2H3
InChIKeyIRADYJJLGKJONW-UHFFFAOYSA-N
MW236.69 g/mol
LogP3.77
Rot. Bonds4

About 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene

3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene (PubChem CID 58964768) has the molecular formula C9H10ClFO2S and a molecular weight of 236.69 g/mol. Its IUPAC name is 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene.

Molecular Properties

Compound Name3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene
PubChem CID58964768
Molecular FormulaC9H10ClFO2S
Molecular Weight236.69 g/mol
Exact Mass236.01
IUPAC Name3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene
SMILESCCSOOc1ccc(C)c(Cl)c1F
InChIInChI=1S/C9H10ClFO2S/c1-3-14-13-12-7-5-4-6(2)8(10)9(7)11/h4-5H,3H2,1-2H3
InChIKeyIRADYJJLGKJONW-UHFFFAOYSA-N
XLogP3.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene?
The IUPAC name of 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene (CID 58964768) is 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene.
What is the SMILES notation for 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene?
The canonical SMILES for 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene is CCSOOc1ccc(C)c(Cl)c1F.
What is the InChIKey of 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene?
The InChIKey is IRADYJJLGKJONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFO2S/c1-3-14-13-12-7-5-4-6(2)8(10)9(7)11/h4-5H,3H2,1-2H3.
What are the key properties of 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene?
3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene has a molecular weight of 236.69 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethylsulfanylperoxy-2-fluoro-4-methylbenzene is sourced from PubChem (CID 58964768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).