methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate

C14H12N2O3S — CID 6076187

IUPACmethyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate
SMILESCO/C(=N\Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H12N2O3S/c1-19-14(11-5-3-2-4-6-11)15-20-13-9-7-12(8-10-13)16(17)18/h2-10H,1H3/b15-14-
InChIKeyFMYWSIKFECHZDS-PFONDFGASA-N
MW288.33 g/mol
LogP3.70
Rot. Bonds4

About methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate

methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate (PubChem CID 6076187) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate.

Molecular Properties

Compound Namemethyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate
PubChem CID6076187
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Namemethyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate
SMILESCO/C(=N\Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H12N2O3S/c1-19-14(11-5-3-2-4-6-11)15-20-13-9-7-12(8-10-13)16(17)18/h2-10H,1H3/b15-14-
InChIKeyFMYWSIKFECHZDS-PFONDFGASA-N
XLogP3.70
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate?
The IUPAC name of methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate (CID 6076187) is methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate.
What is the SMILES notation for methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate?
The canonical SMILES for methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate is CO/C(=N\Sc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate?
The InChIKey is FMYWSIKFECHZDS-PFONDFGASA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-19-14(11-5-3-2-4-6-11)15-20-13-9-7-12(8-10-13)16(17)18/h2-10H,1H3/b15-14-.
What are the key properties of methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate?
methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate has a molecular weight of 288.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-N-(4-nitrophenyl)sulfanylbenzenecarboximidate is sourced from PubChem (CID 6076187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).