methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone

C7H9N3O4S2 — CID 21404891

IUPACmethoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone
SMILESCOSC(=O)SCc1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C7H9N3O4S2/c1-9-5(4-15-7(11)16-14-2)8-3-6(9)10(12)13/h3H,4H2,1-2H3
InChIKeyOWKINTHYWXNFCL-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.98
Rot. Bonds4

About methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone

methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone (PubChem CID 21404891) has the molecular formula C7H9N3O4S2 and a molecular weight of 263.30 g/mol. Its IUPAC name is methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone.

Molecular Properties

Compound Namemethoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone
PubChem CID21404891
Molecular FormulaC7H9N3O4S2
Molecular Weight263.30 g/mol
Exact Mass263.00
IUPAC Namemethoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone
SMILESCOSC(=O)SCc1ncc([N+](=O)[O-])n1C
InChIInChI=1S/C7H9N3O4S2/c1-9-5(4-15-7(11)16-14-2)8-3-6(9)10(12)13/h3H,4H2,1-2H3
InChIKeyOWKINTHYWXNFCL-UHFFFAOYSA-N
XLogP1.98
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone?
The IUPAC name of methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone (CID 21404891) is methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone.
What is the SMILES notation for methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone?
The canonical SMILES for methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone is COSC(=O)SCc1ncc([N+](=O)[O-])n1C.
What is the InChIKey of methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone?
The InChIKey is OWKINTHYWXNFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O4S2/c1-9-5(4-15-7(11)16-14-2)8-3-6(9)10(12)13/h3H,4H2,1-2H3.
What are the key properties of methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone?
methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone has a molecular weight of 263.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methoxysulfanyl-[(1-methyl-5-nitroimidazol-2-yl)methylsulfanyl]methanone is sourced from PubChem (CID 21404891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).