8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine

C15H12FNO4S — CID 2591490

IUPAC8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(CSc3ccccc3F)c1)OCOC2
InChIInChI=1S/C15H12FNO4S/c16-13-3-1-2-4-14(13)22-8-11-6-12(17(18)19)5-10-7-20-9-21-15(10)11/h1-6H,7-9H2
InChIKeyKZVDKUKEJOTLGS-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.89
Rot. Bonds4

About 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine

8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine (PubChem CID 2591490) has the molecular formula C15H12FNO4S and a molecular weight of 321.33 g/mol. Its IUPAC name is 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
PubChem CID2591490
Molecular FormulaC15H12FNO4S
Molecular Weight321.33 g/mol
Exact Mass321.05
IUPAC Name8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
SMILESO=[N+]([O-])c1cc2c(c(CSc3ccccc3F)c1)OCOC2
InChIInChI=1S/C15H12FNO4S/c16-13-3-1-2-4-14(13)22-8-11-6-12(17(18)19)5-10-7-20-9-21-15(10)11/h1-6H,7-9H2
InChIKeyKZVDKUKEJOTLGS-UHFFFAOYSA-N
XLogP3.89
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine
CID 5168362
8-(furan-2-ylmethylsulfanylmethyl)-6-nitro-4H-1,3-benzodioxine
CID 112780744
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2,6-difluorobenzoate
CID 2645620
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
8-[(3-fluoro-4-methoxyphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 18170850
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
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
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
N-benzyl-2-fluoro-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]benzenesulfonamide
CID 2695394

Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The IUPAC name of 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine (CID 2591490) is 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine.
What is the SMILES notation for 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The canonical SMILES for 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine is O=[N+]([O-])c1cc2c(c(CSc3ccccc3F)c1)OCOC2.
What is the InChIKey of 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
The InChIKey is KZVDKUKEJOTLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4S/c16-13-3-1-2-4-14(13)22-8-11-6-12(17(18)19)5-10-7-20-9-21-15(10)11/h1-6H,7-9H2.
What are the key properties of 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine?
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine has a molecular weight of 321.33 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine is sourced from PubChem (CID 2591490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).