1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene

C9H9ClFNO3S — CID 63598332

IUPAC1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
SMILESCOc1cc(SCCCl)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H9ClFNO3S/c1-15-8-5-9(16-3-2-10)7(12(13)14)4-6(8)11/h4-5H,2-3H2,1H3
InChIKeyNYHHNEHEAHTLAQ-UHFFFAOYSA-N
MW265.69 g/mol
LogP3.07
Rot. Bonds5

About 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene

1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene (PubChem CID 63598332) has the molecular formula C9H9ClFNO3S and a molecular weight of 265.69 g/mol. Its IUPAC name is 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
PubChem CID63598332
Molecular FormulaC9H9ClFNO3S
Molecular Weight265.69 g/mol
Exact Mass265.00
IUPAC Name1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene
SMILESCOc1cc(SCCCl)c([N+](=O)[O-])cc1F
InChIInChI=1S/C9H9ClFNO3S/c1-15-8-5-9(16-3-2-10)7(12(13)14)4-6(8)11/h4-5H,2-3H2,1H3
InChIKeyNYHHNEHEAHTLAQ-UHFFFAOYSA-N
XLogP3.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.69
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-(4-fluoro-5-methoxy-2-nitrophenyl)sulfanylpropan-1-ol
CID 66115176
2-(2-fluoro-5-methoxy-4-nitrophenyl)sulfanylacetic acid
CID 107260086
1-(3-chloropropylsulfonyl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 66127657
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
CID 66128055
3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-ol
CID 55217035
1-(2-chloropentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 63599420
2-(4-fluoro-5-methoxy-2-nitrophenoxy)ethanamine
CID 63598346
N-ethyl-3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-amine
CID 63597479
1-(2-bromo-4-methylpentan-3-yl)-4-fluoro-5-methoxy-2-nitrobenzene
CID 55217037
2-(4-fluoro-5-methoxy-2-nitroanilino)-3-methoxypropanoic acid
CID 81078496
1-(4-fluoro-5-methoxy-2-nitrophenyl)-3-methoxypropan-2-ol
CID 63600107
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene?
The IUPAC name of 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene (CID 63598332) is 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene is COc1cc(SCCCl)c([N+](=O)[O-])cc1F.
What is the InChIKey of 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene?
The InChIKey is NYHHNEHEAHTLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO3S/c1-15-8-5-9(16-3-2-10)7(12(13)14)4-6(8)11/h4-5H,2-3H2,1H3.
What are the key properties of 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene?
1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene has a molecular weight of 265.69 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethylsulfanyl)-4-fluoro-5-methoxy-2-nitrobenzene is sourced from PubChem (CID 63598332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).