1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

C13H14BrN3O3S — CID 166283473

IUPAC1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O3S/c1-9-15-6-13(17(19)20)16(9)7-11(18)8-21-12-4-2-10(14)3-5-12/h2-6,11,18H,7-8H2,1H3
InChIKeyVYEHBKGALIVEFF-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.02
Rot. Bonds6

About 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol

1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (PubChem CID 166283473) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
PubChem CID166283473
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ncc([N+](=O)[O-])n1CC(O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3O3S/c1-9-15-6-13(17(19)20)16(9)7-11(18)8-21-12-4-2-10(14)3-5-12/h2-6,11,18H,7-8H2,1H3
InChIKeyVYEHBKGALIVEFF-UHFFFAOYSA-N
XLogP3.02
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol (CID 166283473) is 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is Cc1ncc([N+](=O)[O-])n1CC(O)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is VYEHBKGALIVEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-9-15-6-13(17(19)20)16(9)7-11(18)8-21-12-4-2-10(14)3-5-12/h2-6,11,18H,7-8H2,1H3.
What are the key properties of 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol?
1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 372.24 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 166283473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).