[2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol

C10H9N3O3S — CID 107783436

IUPAC[2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(Sc2ncc[nH]2)c(CO)c1
InChIInChI=1S/C10H9N3O3S/c14-6-7-5-8(13(15)16)1-2-9(7)17-10-11-3-4-12-10/h1-5,14H,6H2,(H,11,12)
InChIKeyACSRUXNPBKCLDE-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.96
Rot. Bonds4

About [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol

[2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol (PubChem CID 107783436) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol.

Molecular Properties

Compound Name[2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol
PubChem CID107783436
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name[2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(Sc2ncc[nH]2)c(CO)c1
InChIInChI=1S/C10H9N3O3S/c14-6-7-5-8(13(15)16)1-2-9(7)17-10-11-3-4-12-10/h1-5,14H,6H2,(H,11,12)
InChIKeyACSRUXNPBKCLDE-UHFFFAOYSA-N
XLogP1.96
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.96
H-Bond Donors ≤ 52
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

N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline
CID 107782257
[5-fluoro-2-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63813424
4-(1H-imidazol-2-ylsulfanyl)-7-nitro-2,1,3-benzoxadiazole
CID 11323005
[4-(1H-imidazol-2-ylsulfanyl)-2-methylphenyl]methanol
CID 107783398
(2-iodo-5-nitrophenyl)methanol
CID 118269742
(5-nitro-2-propan-2-ylphenyl)methanol
CID 118268647
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(1S)-1-[5-(1H-imidazol-2-ylsulfanyl)-4-nitrothiophen-2-yl]ethanol
CID 107783427
[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
CID 63835168
2-chloro-6-(1H-imidazol-2-ylsulfanyl)-7-nitroquinoxaline
CID 150227781

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol?
The IUPAC name of [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol (CID 107783436) is [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol.
What is the SMILES notation for [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol?
The canonical SMILES for [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol is O=[N+]([O-])c1ccc(Sc2ncc[nH]2)c(CO)c1.
What is the InChIKey of [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol?
The InChIKey is ACSRUXNPBKCLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c14-6-7-5-8(13(15)16)1-2-9(7)17-10-11-3-4-12-10/h1-5,14H,6H2,(H,11,12).
What are the key properties of [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol?
[2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol has a molecular weight of 251.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-2-ylsulfanyl)-5-nitrophenyl]methanol is sourced from PubChem (CID 107783436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).