(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate

C16H15NO4S — CID 31269056

IUPAC(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
SMILESCSc1ccc(COC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C16H15NO4S/c1-11-9-13(5-8-15(11)17(19)20)16(18)21-10-12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3
InChIKeyNQZUTISWLGUWCP-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.98
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate

(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate (PubChem CID 31269056) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
PubChem CID31269056
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
SMILESCSc1ccc(COC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C16H15NO4S/c1-11-9-13(5-8-15(11)17(19)20)16(18)21-10-12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3
InChIKeyNQZUTISWLGUWCP-UHFFFAOYSA-N
XLogP3.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.98
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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Related Compounds

(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
(2-chloro-4-fluorophenyl)methyl 3-methyl-4-nitrobenzoate
CID 29169259
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756
(4-methylsulfanylphenyl)methyl 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063962
3-iodoprop-2-ynyl 3-methyl-4-nitrobenzoate
CID 23469143
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate (CID 31269056) is (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate is CSc1ccc(COC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate?
The InChIKey is NQZUTISWLGUWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11-9-13(5-8-15(11)17(19)20)16(18)21-10-12-3-6-14(22-2)7-4-12/h3-9H,10H2,1-2H3.
What are the key properties of (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate?
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate has a molecular weight of 317.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 31269056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).