1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole

C11H13N3O4S2 — CID 2148661

IUPAC1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
SMILESCS(=O)(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O4S2/c1-20(17,18)13-7-6-12-11(13)19-8-9-2-4-10(5-3-9)14(15)16/h2-5H,6-8H2,1H3
InChIKeyPAMFZXDOTIYYJM-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.46
Rot. Bonds4

About 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole

1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole (PubChem CID 2148661) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
PubChem CID2148661
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
SMILESCS(=O)(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13N3O4S2/c1-20(17,18)13-7-6-12-11(13)19-8-9-2-4-10(5-3-9)14(15)16/h2-5H,6-8H2,1H3
InChIKeyPAMFZXDOTIYYJM-UHFFFAOYSA-N
XLogP1.46
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
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-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The IUPAC name of 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole (CID 2148661) is 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole.
What is the SMILES notation for 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The canonical SMILES for 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole is CS(=O)(=O)N1CCN=C1SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
The InChIKey is PAMFZXDOTIYYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-20(17,18)13-7-6-12-11(13)19-8-9-2-4-10(5-3-9)14(15)16/h2-5H,6-8H2,1H3.
What are the key properties of 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole?
1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole has a molecular weight of 315.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-2-[(4-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole is sourced from PubChem (CID 2148661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).