1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene

C13H9F2NO2S — CID 69422658

IUPAC1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C13H9F2NO2S/c14-10-5-9(6-11(15)7-10)8-19-13-3-1-12(2-4-13)16(17)18/h1-7H,8H2
InChIKeyRQIOWTFXBGZVAC-UHFFFAOYSA-N
MW281.28 g/mol
LogP4.17
Rot. Bonds4

About 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene

1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene (PubChem CID 69422658) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene
PubChem CID69422658
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC Name1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C13H9F2NO2S/c14-10-5-9(6-11(15)7-10)8-19-13-3-1-12(2-4-13)16(17)18/h1-7H,8H2
InChIKeyRQIOWTFXBGZVAC-UHFFFAOYSA-N
XLogP4.17
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 54.17
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 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene (CID 69422658) is 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene is O=[N+]([O-])c1ccc(SCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene?
The InChIKey is RQIOWTFXBGZVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c14-10-5-9(6-11(15)7-10)8-19-13-3-1-12(2-4-13)16(17)18/h1-7H,8H2.
What are the key properties of 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene?
1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene has a molecular weight of 281.28 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[(4-nitrophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 69422658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).