methyl 2-methoxy-5-nitro-4-sulfanylbenzoate

C9H9NO5S — CID 18670273

IUPACmethyl 2-methoxy-5-nitro-4-sulfanylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(S)cc1OC
InChIInChI=1S/C9H9NO5S/c1-14-7-4-8(16)6(10(12)13)3-5(7)9(11)15-2/h3-4,16H,1-2H3
InChIKeyDHOHCOVYEUXLMU-UHFFFAOYSA-N
MW243.24 g/mol
LogP1.68
Rot. Bonds3

About methyl 2-methoxy-5-nitro-4-sulfanylbenzoate

methyl 2-methoxy-5-nitro-4-sulfanylbenzoate (PubChem CID 18670273) has the molecular formula C9H9NO5S and a molecular weight of 243.24 g/mol. Its IUPAC name is methyl 2-methoxy-5-nitro-4-sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-nitro-4-sulfanylbenzoate
PubChem CID18670273
Molecular FormulaC9H9NO5S
Molecular Weight243.24 g/mol
Exact Mass243.02
IUPAC Namemethyl 2-methoxy-5-nitro-4-sulfanylbenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(S)cc1OC
InChIInChI=1S/C9H9NO5S/c1-14-7-4-8(16)6(10(12)13)3-5(7)9(11)15-2/h3-4,16H,1-2H3
InChIKeyDHOHCOVYEUXLMU-UHFFFAOYSA-N
XLogP1.68
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-4,5-dinitrobenzoate
CID 165357884
methyl 4-[acetyl(methyl)amino]-2-methoxy-5-nitrobenzoate
CID 10379023
methyl 2-fluoro-4-nitro-5-sulfanylbenzoate
CID 104700206
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
methyl 2-hydroxy-4-methoxy-5-nitrobenzoate
CID 71669123
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate
CID 169128533

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-nitro-4-sulfanylbenzoate?
The IUPAC name of methyl 2-methoxy-5-nitro-4-sulfanylbenzoate (CID 18670273) is methyl 2-methoxy-5-nitro-4-sulfanylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-nitro-4-sulfanylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-nitro-4-sulfanylbenzoate is COC(=O)c1cc([N+](=O)[O-])c(S)cc1OC.
What is the InChIKey of methyl 2-methoxy-5-nitro-4-sulfanylbenzoate?
The InChIKey is DHOHCOVYEUXLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5S/c1-14-7-4-8(16)6(10(12)13)3-5(7)9(11)15-2/h3-4,16H,1-2H3.
What are the key properties of methyl 2-methoxy-5-nitro-4-sulfanylbenzoate?
methyl 2-methoxy-5-nitro-4-sulfanylbenzoate has a molecular weight of 243.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-nitro-4-sulfanylbenzoate is sourced from PubChem (CID 18670273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).