1-(difluoromethylsulfanyl)-2-nitrobenzene

C7H5F2NO2S — CID 131851739

IUPAC1-(difluoromethylsulfanyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1SC(F)F
InChIInChI=1S/C7H5F2NO2S/c8-7(9)13-6-4-2-1-3-5(6)10(11)12/h1-4,7H
InChIKeyZRXZZZIRXHMOFK-UHFFFAOYSA-N
MW205.19 g/mol
LogP2.91
Rot. Bonds3

About 1-(difluoromethylsulfanyl)-2-nitrobenzene

1-(difluoromethylsulfanyl)-2-nitrobenzene (PubChem CID 131851739) has the molecular formula C7H5F2NO2S and a molecular weight of 205.19 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-2-nitrobenzene
PubChem CID131851739
Molecular FormulaC7H5F2NO2S
Molecular Weight205.19 g/mol
Exact Mass205.00
IUPAC Name1-(difluoromethylsulfanyl)-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1SC(F)F
InChIInChI=1S/C7H5F2NO2S/c8-7(9)13-6-4-2-1-3-5(6)10(11)12/h1-4,7H
InChIKeyZRXZZZIRXHMOFK-UHFFFAOYSA-N
XLogP2.91
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.19
LogP ≤ 52.91
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

N-[2-(difluoromethylsulfanyl)phenyl]-2-nitrobenzamide
CID 16549753
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
anthracene-9,10-dione;1,2-dinitrobenzene
CID 174782436
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
1-butylsulfanyl-2-nitrobenzene
CID 12646349
azanide;1,2-dinitrobenzene;platinum
CID 158959684
1-nitro-2-propan-2-ylsulfanylbenzene;1-nitro-2-propan-2-ylsulfonylbenzene
CID 159336961
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-nitrobenzene
CID 134935038
4-(2-nitrophenyl)sulfanylnaphthalen-1-ol
CID 23239241
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
S-(2-nitrophenyl) benzenecarbothioate
CID 88807973

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-2-nitrobenzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-2-nitrobenzene (CID 131851739) is 1-(difluoromethylsulfanyl)-2-nitrobenzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-2-nitrobenzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-2-nitrobenzene is O=[N+]([O-])c1ccccc1SC(F)F.
What is the InChIKey of 1-(difluoromethylsulfanyl)-2-nitrobenzene?
The InChIKey is ZRXZZZIRXHMOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2NO2S/c8-7(9)13-6-4-2-1-3-5(6)10(11)12/h1-4,7H.
What are the key properties of 1-(difluoromethylsulfanyl)-2-nitrobenzene?
1-(difluoromethylsulfanyl)-2-nitrobenzene has a molecular weight of 205.19 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-2-nitrobenzene is sourced from PubChem (CID 131851739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).