8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine

C17H16FNO5S — CID 18170850

IUPAC8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
SMILESCOc1ccc(CSCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1F
InChIInChI=1S/C17H16FNO5S/c1-22-16-3-2-11(4-15(16)18)8-25-9-13-6-14(19(20)21)5-12-7-23-10-24-17(12)13/h2-6H,7-10H2,1H3
InChIKeyWJVGDUIMNQYAGW-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.04
Rot. Bonds6

About 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine

8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine (PubChem CID 18170850) has the molecular formula C17H16FNO5S and a molecular weight of 365.38 g/mol. Its IUPAC name is 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
PubChem CID18170850
Molecular FormulaC17H16FNO5S
Molecular Weight365.38 g/mol
Exact Mass365.07
IUPAC Name8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
SMILESCOc1ccc(CSCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1F
InChIInChI=1S/C17H16FNO5S/c1-22-16-3-2-11(4-15(16)18)8-25-9-13-6-14(19(20)21)5-12-7-23-10-24-17(12)13/h2-6H,7-10H2,1H3
InChIKeyWJVGDUIMNQYAGW-UHFFFAOYSA-N
XLogP4.04
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-1-(6-nitro-4H-1,3-benzodioxin-8-yl)methanamine
CID 26511537
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
3-[(2-fluorophenoxy)methyl]-4-[(2S)-1-methoxypropan-2-yl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2423266
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534481
8-[(5-methyl-2-nitrophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 41459080
methyl 4-methoxy-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]benzoate
CID 7705107
5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 7896444
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619160

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine (CID 18170850) is 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine is COc1ccc(CSCc2cc([N+](=O)[O-])cc3c2OCOC3)cc1F.
What is the InChIKey of 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The InChIKey is WJVGDUIMNQYAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5S/c1-22-16-3-2-11(4-15(16)18)8-25-9-13-6-14(19(20)21)5-12-7-23-10-24-17(12)13/h2-6H,7-10H2,1H3.
What are the key properties of 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine has a molecular weight of 365.38 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 18170850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).