2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene

C10H12FNO3S — CID 107349685

IUPAC2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
SMILESCOCCSCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C10H12FNO3S/c1-15-5-6-16-7-8-3-2-4-9(10(8)11)12(13)14/h2-4H,5-7H2,1H3
InChIKeyGGSDJMHZHAXOSG-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.61
Rot. Bonds6

About 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene

2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene (PubChem CID 107349685) has the molecular formula C10H12FNO3S and a molecular weight of 245.27 g/mol. Its IUPAC name is 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene.

Molecular Properties

Compound Name2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
PubChem CID107349685
Molecular FormulaC10H12FNO3S
Molecular Weight245.27 g/mol
Exact Mass245.05
IUPAC Name2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene
SMILESCOCCSCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C10H12FNO3S/c1-15-5-6-16-7-8-3-2-4-9(10(8)11)12(13)14/h2-4H,5-7H2,1H3
InChIKeyGGSDJMHZHAXOSG-UHFFFAOYSA-N
XLogP2.61
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline
CID 107352761
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 107349107
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
CID 159928766
CID 159928766
3-[(2-fluoro-3-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 107348317
3-[(2-fluoro-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 107349727
N-ethyl-4-(2-fluoro-3-nitrophenyl)-1-methoxybutan-2-amine
CID 107350053
(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 107353670
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
2-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-3-nitrobenzene
CID 107348769
2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348730
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene?
The IUPAC name of 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene (CID 107349685) is 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene.
What is the SMILES notation for 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene?
The canonical SMILES for 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene is COCCSCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene?
The InChIKey is GGSDJMHZHAXOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3S/c1-15-5-6-16-7-8-3-2-4-9(10(8)11)12(13)14/h2-4H,5-7H2,1H3.
What are the key properties of 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene?
2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene has a molecular weight of 245.27 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(2-methoxyethylsulfanylmethyl)-3-nitrobenzene is sourced from PubChem (CID 107349685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).