2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene

C14H12FNO3S — CID 107348729

IUPAC2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene
SMILESCSc1ccccc1OCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H12FNO3S/c1-20-13-8-3-2-7-12(13)19-9-10-5-4-6-11(14(10)15)16(17)18/h2-8H,9H2,1H3
InChIKeyHANHVRHIDKGIGW-UHFFFAOYSA-N
MW293.32 g/mol
LogP4.03
Rot. Bonds5

About 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene

2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene (PubChem CID 107348729) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene
PubChem CID107348729
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene
SMILESCSc1ccccc1OCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H12FNO3S/c1-20-13-8-3-2-7-12(13)19-9-10-5-4-6-11(14(10)15)16(17)18/h2-8H,9H2,1H3
InChIKeyHANHVRHIDKGIGW-UHFFFAOYSA-N
XLogP4.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 54.03
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-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
2-fluoro-1-[(4-fluoro-2-methylphenoxy)methyl]-3-nitrobenzene
CID 107348758
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348730
3-[(2-fluoro-3-nitrophenyl)methoxy]-2-nitropyridine
CID 107348669
2-fluoro-6-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107348702
1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630
2-(chloromethyl)-3-[(2-fluoro-3-nitrophenyl)methoxy]-6-methylpyridine
CID 107349922
2-(bromomethyl)-3-[(2-fluoro-3-nitrophenyl)methoxy]-6-methylpyridine
CID 107349923
2-fluoro-1-methyl-3-[(2-methyl-3-nitrophenyl)methoxy]benzene
CID 107662001
[2-[(2-fluoro-3-nitrophenyl)methoxy]-5-methylphenyl]methanol
CID 107349865
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene?
The IUPAC name of 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene (CID 107348729) is 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene?
The canonical SMILES for 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene is CSc1ccccc1OCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene?
The InChIKey is HANHVRHIDKGIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-20-13-8-3-2-7-12(13)19-9-10-5-4-6-11(14(10)15)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene?
2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene has a molecular weight of 293.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene is sourced from PubChem (CID 107348729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).