2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol

C7H11N3O2S — CID 88831117

IUPAC2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol
SMILESCCC(CS)c1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H11N3O2S/c1-2-5(4-13)7-8-3-6(9-7)10(11)12/h3,5,13H,2,4H2,1H3,(H,8,9)
InChIKeyNVZFKYXPPDYHCQ-UHFFFAOYSA-N
MW201.25 g/mol
LogP1.74
Rot. Bonds4

About 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol

2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol (PubChem CID 88831117) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol.

Molecular Properties

Compound Name2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol
PubChem CID88831117
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol
SMILESCCC(CS)c1ncc([N+](=O)[O-])[nH]1
InChIInChI=1S/C7H11N3O2S/c1-2-5(4-13)7-8-3-6(9-7)10(11)12/h3,5,13H,2,4H2,1H3,(H,8,9)
InChIKeyNVZFKYXPPDYHCQ-UHFFFAOYSA-N
XLogP1.74
TPSA71.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol?
The IUPAC name of 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol (CID 88831117) is 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol.
What is the SMILES notation for 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol?
The canonical SMILES for 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol is CCC(CS)c1ncc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol?
The InChIKey is NVZFKYXPPDYHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-2-5(4-13)7-8-3-6(9-7)10(11)12/h3,5,13H,2,4H2,1H3,(H,8,9).
What are the key properties of 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol?
2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol has a molecular weight of 201.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1H-imidazol-2-yl)butane-1-thiol is sourced from PubChem (CID 88831117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).