methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate

C16H15NO5S — CID 174441436

IUPACmethyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(CSc2ccc(OC)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5S/c1-21-12-4-6-13(7-5-12)23-10-11-3-8-15(17(19)20)14(9-11)16(18)22-2/h3-9H,10H2,1-2H3
InChIKeyHPGMLHRZWXZLTF-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.68
Rot. Bonds6

About methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate

methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate (PubChem CID 174441436) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
PubChem CID174441436
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Namemethyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(CSc2ccc(OC)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15NO5S/c1-21-12-4-6-13(7-5-12)23-10-11-3-8-15(17(19)20)14(9-11)16(18)22-2/h3-9H,10H2,1-2H3
InChIKeyHPGMLHRZWXZLTF-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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'}

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Related Compounds

5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931
ethane;methyl 5-(methyldisulfanyl)-2-nitrobenzoate
CID 90819831
4-[(4-methoxyphenyl)sulfanylmethyl]-3-nitrobenzamide
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methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 5-(3-amino-3-oxopropoxy)-2-nitrobenzoate
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methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2095952
methyl 4-[(4-chlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698550
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate (CID 174441436) is methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate is COC(=O)c1cc(CSc2ccc(OC)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate?
The InChIKey is HPGMLHRZWXZLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-21-12-4-6-13(7-5-12)23-10-11-3-8-15(17(19)20)14(9-11)16(18)22-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate?
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate has a molecular weight of 333.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate is sourced from PubChem (CID 174441436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).