methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate

C9H13N3O4S — CID 156579839

IUPACmethyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C9H13N3O4S/c1-7-10-5-8(12(14)15)11(7)3-4-17-6-9(13)16-2/h5H,3-4,6H2,1-2H3
InChIKeyAEJQZOSMJDRIIF-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.01
Rot. Bonds6

About methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate

methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate (PubChem CID 156579839) has the molecular formula C9H13N3O4S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
PubChem CID156579839
Molecular FormulaC9H13N3O4S
Molecular Weight259.29 g/mol
Exact Mass259.06
IUPAC Namemethyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C9H13N3O4S/c1-7-10-5-8(12(14)15)11(7)3-4-17-6-9(13)16-2/h5H,3-4,6H2,1-2H3
InChIKeyAEJQZOSMJDRIIF-UHFFFAOYSA-N
XLogP1.01
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate (CID 156579839) is methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate is COC(=O)CSCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate?
The InChIKey is AEJQZOSMJDRIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4S/c1-7-10-5-8(12(14)15)11(7)3-4-17-6-9(13)16-2/h5H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate?
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate has a molecular weight of 259.29 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate is sourced from PubChem (CID 156579839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).