(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate

C16H15NO5S — CID 55340689

IUPAC(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(CSC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5S/c1-21-13-7-8-15(14(9-13)17(19)20)22-16(18)12-5-3-11(4-6-12)10-23-2/h3-9H,10H2,1-2H3
InChIKeyPYTRIDPXOAICEF-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.69
Rot. Bonds6

About (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate

(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate (PubChem CID 55340689) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
PubChem CID55340689
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(CSC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15NO5S/c1-21-13-7-8-15(14(9-13)17(19)20)22-16(18)12-5-3-11(4-6-12)10-23-2/h3-9H,10H2,1-2H3
InChIKeyPYTRIDPXOAICEF-UHFFFAOYSA-N
XLogP3.69
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.69
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxy-2-nitrophenyl) 4-(difluoromethylsulfanyl)benzoate
CID 55504052
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
[4-[[4-[[4-(4-methoxybenzoyl)oxy-3-nitrophenyl]methylideneamino]phenyl]iminomethyl]-2-nitrophenyl] 4-methoxybenzoate
CID 5036166
(4-methoxy-2-nitrophenyl) 2-iodobenzoate
CID 55340774
(4-methoxy-2-nitrophenyl) 3-methylfuran-2-carboxylate
CID 134043678
(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
O-(4-methoxy-2-nitrophenyl) N,N-dimethylcarbamothioate
CID 57156490
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate?
The IUPAC name of (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate (CID 55340689) is (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate.
What is the SMILES notation for (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate?
The canonical SMILES for (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate is COc1ccc(OC(=O)c2ccc(CSC)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate?
The InChIKey is PYTRIDPXOAICEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-13-7-8-15(14(9-13)17(19)20)22-16(18)12-5-3-11(4-6-12)10-23-2/h3-9H,10H2,1-2H3.
What are the key properties of (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate?
(4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate has a molecular weight of 333.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2-nitrophenyl) 4-(methylsulfanylmethyl)benzoate is sourced from PubChem (CID 55340689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).