1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene

C13H9ClFNO2S — CID 2826272

IUPAC1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C13H9ClFNO2S/c14-12-2-1-3-13(15)11(12)8-19-10-6-4-9(5-7-10)16(17)18/h1-7H,8H2
InChIKeySSCDKCWIDAFIIM-UHFFFAOYSA-N
MW297.74 g/mol
LogP4.68
Rot. Bonds4

About 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene

1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene (PubChem CID 2826272) has the molecular formula C13H9ClFNO2S and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
PubChem CID2826272
Molecular FormulaC13H9ClFNO2S
Molecular Weight297.74 g/mol
Exact Mass297.00
IUPAC Name1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C13H9ClFNO2S/c14-12-2-1-3-13(15)11(12)8-19-10-6-4-9(5-7-10)16(17)18/h1-7H,8H2
InChIKeySSCDKCWIDAFIIM-UHFFFAOYSA-N
XLogP4.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 54.68
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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Related Compounds

3-(2-chloro-6-fluorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 82139808
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991
1,2-dichloro-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzene
CID 2804332
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 2177989
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
N-[(2,6-dichlorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 63454707
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene (CID 2826272) is 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene is O=[N+]([O-])c1ccc(SCc2c(F)cccc2Cl)cc1.
What is the InChIKey of 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene?
The InChIKey is SSCDKCWIDAFIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO2S/c14-12-2-1-3-13(15)11(12)8-19-10-6-4-9(5-7-10)16(17)18/h1-7H,8H2.
What are the key properties of 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene?
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene has a molecular weight of 297.74 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 2826272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).