1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene

C19H13ClFNO2S2 — CID 4271638

IUPAC1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CSc2ccc(F)cc2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFNO2S2/c20-14-2-6-17(7-3-14)26-19-10-1-13(11-18(19)22(23)24)12-25-16-8-4-15(21)5-9-16/h1-11H,12H2
InChIKeyBLYHGRGBRYPVIK-UHFFFAOYSA-N
MW405.90 g/mol
LogP6.83
Rot. Bonds6

About 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene

1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene (PubChem CID 4271638) has the molecular formula C19H13ClFNO2S2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
PubChem CID4271638
Molecular FormulaC19H13ClFNO2S2
Molecular Weight405.90 g/mol
Exact Mass405.01
IUPAC Name1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CSc2ccc(F)cc2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClFNO2S2/c20-14-2-6-17(7-3-14)26-19-10-1-13(11-18(19)22(23)24)12-25-16-8-4-15(21)5-9-16/h1-11H,12H2
InChIKeyBLYHGRGBRYPVIK-UHFFFAOYSA-N
XLogP6.83
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.90
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene (CID 4271638) is 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene is O=[N+]([O-])c1cc(CSc2ccc(F)cc2)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene?
The InChIKey is BLYHGRGBRYPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFNO2S2/c20-14-2-6-17(7-3-14)26-19-10-1-13(11-18(19)22(23)24)12-25-16-8-4-15(21)5-9-16/h1-11H,12H2.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene?
1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene has a molecular weight of 405.90 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-4-[(4-fluorophenyl)sulfanylmethyl]-2-nitrobenzene is sourced from PubChem (CID 4271638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).