1-benzylsulfanyl-2-fluoro-4-nitrobenzene

C13H10FNO2S — CID 97109534

IUPAC1-benzylsulfanyl-2-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SCc2ccccc2)c(F)c1
InChIInChI=1S/C13H10FNO2S/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyPEKGOUYUWKERAD-UHFFFAOYSA-N
MW263.29 g/mol
LogP4.03
Rot. Bonds4

About 1-benzylsulfanyl-2-fluoro-4-nitrobenzene

1-benzylsulfanyl-2-fluoro-4-nitrobenzene (PubChem CID 97109534) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-benzylsulfanyl-2-fluoro-4-nitrobenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-2-fluoro-4-nitrobenzene
PubChem CID97109534
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC Name1-benzylsulfanyl-2-fluoro-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SCc2ccccc2)c(F)c1
InChIInChI=1S/C13H10FNO2S/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyPEKGOUYUWKERAD-UHFFFAOYSA-N
XLogP4.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-benzylsulfanyl-2-fluoro-4-nitrobenzene?
The IUPAC name of 1-benzylsulfanyl-2-fluoro-4-nitrobenzene (CID 97109534) is 1-benzylsulfanyl-2-fluoro-4-nitrobenzene.
What is the SMILES notation for 1-benzylsulfanyl-2-fluoro-4-nitrobenzene?
The canonical SMILES for 1-benzylsulfanyl-2-fluoro-4-nitrobenzene is O=[N+]([O-])c1ccc(SCc2ccccc2)c(F)c1.
What is the InChIKey of 1-benzylsulfanyl-2-fluoro-4-nitrobenzene?
The InChIKey is PEKGOUYUWKERAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-12-8-11(15(16)17)6-7-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 1-benzylsulfanyl-2-fluoro-4-nitrobenzene?
1-benzylsulfanyl-2-fluoro-4-nitrobenzene has a molecular weight of 263.29 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-2-fluoro-4-nitrobenzene is sourced from PubChem (CID 97109534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).