O-methyl 2-nitro-3-phenylbut-2-enethioate

C11H11NO3S — CID 91150213

IUPACO-methyl 2-nitro-3-phenylbut-2-enethioate
SMILESCOC(=S)C(=C(C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO3S/c1-8(9-6-4-3-5-7-9)10(12(13)14)11(16)15-2/h3-7H,1-2H3
InChIKeyIRHKWJGPRADJDK-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.67
Rot. Bonds3

About O-methyl 2-nitro-3-phenylbut-2-enethioate

O-methyl 2-nitro-3-phenylbut-2-enethioate (PubChem CID 91150213) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is O-methyl 2-nitro-3-phenylbut-2-enethioate.

Molecular Properties

Compound NameO-methyl 2-nitro-3-phenylbut-2-enethioate
PubChem CID91150213
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC NameO-methyl 2-nitro-3-phenylbut-2-enethioate
SMILESCOC(=S)C(=C(C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H11NO3S/c1-8(9-6-4-3-5-7-9)10(12(13)14)11(16)15-2/h3-7H,1-2H3
InChIKeyIRHKWJGPRADJDK-UHFFFAOYSA-N
XLogP2.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl 2-nitro-3-phenylbut-2-enethioate?
The IUPAC name of O-methyl 2-nitro-3-phenylbut-2-enethioate (CID 91150213) is O-methyl 2-nitro-3-phenylbut-2-enethioate.
What is the SMILES notation for O-methyl 2-nitro-3-phenylbut-2-enethioate?
The canonical SMILES for O-methyl 2-nitro-3-phenylbut-2-enethioate is COC(=S)C(=C(C)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of O-methyl 2-nitro-3-phenylbut-2-enethioate?
The InChIKey is IRHKWJGPRADJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-8(9-6-4-3-5-7-9)10(12(13)14)11(16)15-2/h3-7H,1-2H3.
What are the key properties of O-methyl 2-nitro-3-phenylbut-2-enethioate?
O-methyl 2-nitro-3-phenylbut-2-enethioate has a molecular weight of 237.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-nitro-3-phenylbut-2-enethioate is sourced from PubChem (CID 91150213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).