methyl 2-methylsulfanyl-5-nitrobenzoate

C9H9NO4S — CID 7164673

IUPACmethyl 2-methylsulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1SC
InChIInChI=1S/C9H9NO4S/c1-14-9(11)7-5-6(10(12)13)3-4-8(7)15-2/h3-5H,1-2H3
InChIKeyBULMXSINASASPJ-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.10
Rot. Bonds3

About methyl 2-methylsulfanyl-5-nitrobenzoate

methyl 2-methylsulfanyl-5-nitrobenzoate (PubChem CID 7164673) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is methyl 2-methylsulfanyl-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanyl-5-nitrobenzoate
PubChem CID7164673
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Namemethyl 2-methylsulfanyl-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1SC
InChIInChI=1S/C9H9NO4S/c1-14-9(11)7-5-6(10(12)13)3-4-8(7)15-2/h3-5H,1-2H3
InChIKeyBULMXSINASASPJ-UHFFFAOYSA-N
XLogP2.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 2-methylsulfanyl-5-nitrobenzoate?
The IUPAC name of methyl 2-methylsulfanyl-5-nitrobenzoate (CID 7164673) is methyl 2-methylsulfanyl-5-nitrobenzoate.
What is the SMILES notation for methyl 2-methylsulfanyl-5-nitrobenzoate?
The canonical SMILES for methyl 2-methylsulfanyl-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1SC.
What is the InChIKey of methyl 2-methylsulfanyl-5-nitrobenzoate?
The InChIKey is BULMXSINASASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c1-14-9(11)7-5-6(10(12)13)3-4-8(7)15-2/h3-5H,1-2H3.
What are the key properties of methyl 2-methylsulfanyl-5-nitrobenzoate?
methyl 2-methylsulfanyl-5-nitrobenzoate has a molecular weight of 227.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanyl-5-nitrobenzoate is sourced from PubChem (CID 7164673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).