4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene

C8H7F2NO3S — CID 176906431

IUPAC4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
SMILESCOc1cc(SC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7F2NO3S/c1-14-7-4-5(15-8(9)10)2-3-6(7)11(12)13/h2-4,8H,1H3
InChIKeyYHXXIGQRTTVHFA-UHFFFAOYSA-N
MW235.21 g/mol
LogP2.92
Rot. Bonds4

About 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene

4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene (PubChem CID 176906431) has the molecular formula C8H7F2NO3S and a molecular weight of 235.21 g/mol. Its IUPAC name is 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
PubChem CID176906431
Molecular FormulaC8H7F2NO3S
Molecular Weight235.21 g/mol
Exact Mass235.01
IUPAC Name4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
SMILESCOc1cc(SC(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7F2NO3S/c1-14-7-4-5(15-8(9)10)2-3-6(7)11(12)13/h2-4,8H,1H3
InChIKeyYHXXIGQRTTVHFA-UHFFFAOYSA-N
XLogP2.92
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 52.92
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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Related Compounds

2-methoxy-1-nitro-4-propylsulfanylbenzene
CID 15144725
4-(3-methoxy-4-nitrophenyl)sulfanylphenol
CID 63675664
N-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 8701232
(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
CID 55504052
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
4-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylphenol
CID 107260586
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid
CID 63670399
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol
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CID 165348720

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene?
The IUPAC name of 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene (CID 176906431) is 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene.
What is the SMILES notation for 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene?
The canonical SMILES for 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene is COc1cc(SC(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene?
The InChIKey is YHXXIGQRTTVHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO3S/c1-14-7-4-5(15-8(9)10)2-3-6(7)11(12)13/h2-4,8H,1H3.
What are the key properties of 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene?
4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene has a molecular weight of 235.21 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene is sourced from PubChem (CID 176906431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).