methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate

C15H10N2O4S — CID 91878451

IUPACmethyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C#N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O4S/c1-21-15(18)11-4-7-14(13(8-11)17(19)20)22-12-5-2-10(9-16)3-6-12/h2-8H,1H3
InChIKeyOZCNFRWUJHEKFU-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.40
Rot. Bonds4

About methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate

methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate (PubChem CID 91878451) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
PubChem CID91878451
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Namemethyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate
SMILESCOC(=O)c1ccc(Sc2ccc(C#N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10N2O4S/c1-21-15(18)11-4-7-14(13(8-11)17(19)20)22-12-5-2-10(9-16)3-6-12/h2-8H,1H3
InChIKeyOZCNFRWUJHEKFU-UHFFFAOYSA-N
XLogP3.40
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.40
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

methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
methyl 2-(4-cyanophenyl)sulfanyl-5-nitrobenzoate
CID 91878202
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
methyl 3-iodo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879376
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
methyl 3-cyano-4-(4-ethylphenyl)sulfanylbenzoate
CID 91879425
dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
3-nitro-4-pyridin-4-ylsulfanylbenzonitrile
CID 122134137
methyl 2-cyano-4-(4-cyanophenyl)sulfanylbenzoate
CID 91878440
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
methyl 6-(4-cyanoanilino)-5-nitropyridine-3-carboxylate
CID 156811028

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate?
The IUPAC name of methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate (CID 91878451) is methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate?
The canonical SMILES for methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate is COC(=O)c1ccc(Sc2ccc(C#N)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate?
The InChIKey is OZCNFRWUJHEKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S/c1-21-15(18)11-4-7-14(13(8-11)17(19)20)22-12-5-2-10(9-16)3-6-12/h2-8H,1H3.
What are the key properties of methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate?
methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate has a molecular weight of 314.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-cyanophenyl)sulfanyl-3-nitrobenzoate is sourced from PubChem (CID 91878451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).