[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol

C12H12FN3O3S — CID 111537005

IUPAC[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O3S/c1-15-8(6-17)5-14-12(15)20-7-9-10(13)3-2-4-11(9)16(18)19/h2-5,17H,6-7H2,1H3
InChIKeyWQDZVGAPLWOQLY-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.25
Rot. Bonds5

About [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol

[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol (PubChem CID 111537005) has the molecular formula C12H12FN3O3S and a molecular weight of 297.31 g/mol. Its IUPAC name is [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
PubChem CID111537005
Molecular FormulaC12H12FN3O3S
Molecular Weight297.31 g/mol
Exact Mass297.06
IUPAC Name[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SCc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O3S/c1-15-8(6-17)5-14-12(15)20-7-9-10(13)3-2-4-11(9)16(18)19/h2-5,17H,6-7H2,1H3
InChIKeyWQDZVGAPLWOQLY-UHFFFAOYSA-N
XLogP2.25
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
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

5-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-1-methyl-1,2,4-triazole
CID 86790317
[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol
CID 66150464
[2-[(6-methoxy-3-nitro-2-pyridinyl)sulfanyl]-3-methylimidazol-4-yl]methanol
CID 115323202
[2-[(2,6-difluorophenyl)methylsulfanyl]-3-prop-2-ynylimidazol-4-yl]methanol
CID 42795286
[3-methyl-2-(3-methyl-5-nitroimidazol-4-yl)sulfanylimidazol-4-yl]methanol
CID 66149847
1-(2,5-difluorophenyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylethanone
CID 111825181
[2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 106994866
[3-methyl-2-(pyrazol-1-ylmethylsulfanyl)imidazol-4-yl]methanol
CID 107421679
[3-methyl-2-(3,3,3-trifluoropropylsulfanyl)imidazol-4-yl]methanol
CID 66149423
2-[4-[[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 111536894
[3-methyl-2-(3-methyl-5-nitrophenyl)sulfanylimidazol-4-yl]methanol
CID 112649396
2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-1-(2-methylphenyl)ethanone
CID 111825191

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The IUPAC name of [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol (CID 111537005) is [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol.
What is the SMILES notation for [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The canonical SMILES for [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol is Cn1c(CO)cnc1SCc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
The InChIKey is WQDZVGAPLWOQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3S/c1-15-8(6-17)5-14-12(15)20-7-9-10(13)3-2-4-11(9)16(18)19/h2-5,17H,6-7H2,1H3.
What are the key properties of [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol?
[2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol has a molecular weight of 297.31 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluoro-6-nitrophenyl)methylsulfanyl]-3-methylimidazol-4-yl]methanol is sourced from PubChem (CID 111537005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).