4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol

C10H11N3O3S — CID 919521

IUPAC4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(CSC2=NCCN2)ccc1O
InChIInChI=1S/C10H11N3O3S/c14-9-2-1-7(5-8(9)13(15)16)6-17-10-11-3-4-12-10/h1-2,5,14H,3-4,6H2,(H,11,12)
InChIKeyAGFWYGFUNPIXDH-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.49
Rot. Bonds3

About 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol

4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol (PubChem CID 919521) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol
PubChem CID919521
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol
SMILESO=[N+]([O-])c1cc(CSC2=NCCN2)ccc1O
InChIInChI=1S/C10H11N3O3S/c14-9-2-1-7(5-8(9)13(15)16)6-17-10-11-3-4-12-10/h1-2,5,14H,3-4,6H2,(H,11,12)
InChIKeyAGFWYGFUNPIXDH-UHFFFAOYSA-N
XLogP1.49
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol?
The IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol (CID 919521) is 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol.
What is the SMILES notation for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol?
The canonical SMILES for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol is O=[N+]([O-])c1cc(CSC2=NCCN2)ccc1O.
What is the InChIKey of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol?
The InChIKey is AGFWYGFUNPIXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c14-9-2-1-7(5-8(9)13(15)16)6-17-10-11-3-4-12-10/h1-2,5,14H,3-4,6H2,(H,11,12).
What are the key properties of 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol?
4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol has a molecular weight of 253.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-nitrophenol is sourced from PubChem (CID 919521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).