(2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol

C7H10ClN3O3S — CID 1418963

IUPAC(2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
SMILESCc1nc(SC[C@@H](O)CCl)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H10ClN3O3S/c1-4-9-6(11(13)14)7(10-4)15-3-5(12)2-8/h5,12H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyZWWUYKPJGJYICI-YFKPBYRVSA-N
MW251.69 g/mol
LogP1.32
Rot. Bonds5

About (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol

(2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol (PubChem CID 1418963) has the molecular formula C7H10ClN3O3S and a molecular weight of 251.69 g/mol. Its IUPAC name is (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
PubChem CID1418963
Molecular FormulaC7H10ClN3O3S
Molecular Weight251.69 g/mol
Exact Mass251.01
IUPAC Name(2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
SMILESCc1nc(SC[C@@H](O)CCl)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H10ClN3O3S/c1-4-9-6(11(13)14)7(10-4)15-3-5(12)2-8/h5,12H,2-3H2,1H3,(H,9,10)/t5-/m0/s1
InChIKeyZWWUYKPJGJYICI-YFKPBYRVSA-N
XLogP1.32
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.69
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-3-((2-methyl-4-nitro-1H-imidazol-5-yl)thio)-2-propanol
CID 542184
2-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-ethanol
CID 3782880
3-(2-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-propane-1,2-diol
CID 3100200
1-Chloro-3-(2-methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-propan-2-ol
CID 3100202
(2R)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
CID 753750
(2S)-1-methoxy-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
CID 753751
(2S)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
CID 1418962
(2R)-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol
CID 5615184
(2S)-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propane-1,2-diol
CID 5615186
2-methyl-5-nitro-4-propylsulfanyl-1H-imidazole
CID 40571573

Frequently Asked Questions

What is the IUPAC name of (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The IUPAC name of (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol (CID 1418963) is (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The canonical SMILES for (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol is Cc1nc(SC[C@@H](O)CCl)c([N+](=O)[O-])[nH]1.
What is the InChIKey of (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The InChIKey is ZWWUYKPJGJYICI-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H10ClN3O3S/c1-4-9-6(11(13)14)7(10-4)15-3-5(12)2-8/h5,12H,2-3H2,1H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
(2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol has a molecular weight of 251.69 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 1418963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).