2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene

C14H12FNO3S — CID 107348730

IUPAC2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
SMILESCSc1ccc(OCc2cccc([N+](=O)[O-])c2F)cc1
InChIInChI=1S/C14H12FNO3S/c1-20-12-7-5-11(6-8-12)19-9-10-3-2-4-13(14(10)15)16(17)18/h2-8H,9H2,1H3
InChIKeyDOMRNIZTCZZXPZ-UHFFFAOYSA-N
MW293.32 g/mol
LogP4.03
Rot. Bonds5

About 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene

2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene (PubChem CID 107348730) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
PubChem CID107348730
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
SMILESCSc1ccc(OCc2cccc([N+](=O)[O-])c2F)cc1
InChIInChI=1S/C14H12FNO3S/c1-20-12-7-5-11(6-8-12)19-9-10-3-2-4-13(14(10)15)16(17)18/h2-8H,9H2,1H3
InChIKeyDOMRNIZTCZZXPZ-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

1-[4-[(2-fluoro-3-nitrophenyl)methoxy]phenyl]ethanone
CID 107349549
(1R)-1-[4-[(2-fluoro-3-nitrophenyl)methoxy]phenyl]ethanol
CID 107349867
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
2-fluoro-1-[(2-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348729
[5-[(2-fluoro-3-nitrophenyl)methoxy]-2-pyridinyl]methanamine
CID 107348052
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
1,3,5-trichloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzene
CID 107348680
1-[[2-bromo-6-(bromomethyl)phenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349915
4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline
CID 63649231
3-[(2-fluoro-3-nitrophenyl)methoxy]-2-nitropyridine
CID 107348669

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene?
The IUPAC name of 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene (CID 107348730) is 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene?
The canonical SMILES for 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene is CSc1ccc(OCc2cccc([N+](=O)[O-])c2F)cc1.
What is the InChIKey of 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene?
The InChIKey is DOMRNIZTCZZXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c1-20-12-7-5-11(6-8-12)19-9-10-3-2-4-13(14(10)15)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene?
2-fluoro-1-[(4-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-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene is sourced from PubChem (CID 107348730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).