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

C7H10ClN3O3S — CID 3100202

IUPAC1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
SMILESCc1nc(SCC(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)
InChIKeyZWWUYKPJGJYICI-UHFFFAOYSA-N
MW251.69 g/mol
LogP1.32
Rot. Bonds5

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

1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol (PubChem CID 3100202) has the molecular formula C7H10ClN3O3S and a molecular weight of 251.69 g/mol. Its IUPAC name is 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
PubChem CID3100202
Molecular FormulaC7H10ClN3O3S
Molecular Weight251.69 g/mol
Exact Mass251.01
IUPAC Name1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol
SMILESCc1nc(SCC(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)
InChIKeyZWWUYKPJGJYICI-UHFFFAOYSA-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

CID 542184
CID 542184
CID 3782880
CID 3782880
CID 3100200
CID 3100200
CID 753750
CID 753750
CID 753751
CID 753751
CID 1418962
CID 1418962
CID 1418963
CID 1418963
CID 5615184
CID 5615184
CID 5615186
CID 5615186
CID 40571573
CID 40571573

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The IUPAC name of 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol (CID 3100202) is 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol is Cc1nc(SCC(O)CCl)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
The InChIKey is ZWWUYKPJGJYICI-UHFFFAOYSA-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).
What are the key properties of 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol?
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 1-chloro-3-[(2-methyl-5-nitro-1H-imidazol-4-yl)sulfanyl]propan-2-ol is sourced from PubChem (CID 3100202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).