2-(2-Nitrophenylthio)acetophenone

C14H11NO3S — CID 4367929

IUPAC2-(2-nitrophenyl)sulfanyl-1-phenylethanone
SMILESC1=CC=C(C=C1)C(=O)CSC2=CC=CC=C2[N+](=O)[O-]
InChIInChI=1S/C14H11NO3S/c16-13(11-6-2-1-3-7-11)10-19-14-9-5-4-8-12(14)15(17)18/h1-9H,10H2
InChIKeyWGTPNGJGENUDBI-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.70
Rot. Bonds4

About 2-(2-Nitrophenylthio)acetophenone

2-(2-Nitrophenylthio)acetophenone (PubChem CID 4367929) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(2-nitrophenyl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(2-Nitrophenylthio)acetophenone
PubChem CID4367929
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name2-(2-nitrophenyl)sulfanyl-1-phenylethanone
SMILESC1=CC=C(C=C1)C(=O)CSC2=CC=CC=C2[N+](=O)[O-]
InChIInChI=1S/C14H11NO3S/c16-13(11-6-2-1-3-7-11)10-19-14-9-5-4-8-12(14)15(17)18/h1-9H,10H2
InChIKeyWGTPNGJGENUDBI-UHFFFAOYSA-N
XLogP3.70
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity323

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-(2-Nitrophenylthio)acetophenone?
The IUPAC name of 2-(2-Nitrophenylthio)acetophenone (CID 4367929) is 2-(2-nitrophenyl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(2-Nitrophenylthio)acetophenone?
The canonical SMILES for 2-(2-Nitrophenylthio)acetophenone is C1=CC=C(C=C1)C(=O)CSC2=CC=CC=C2[N+](=O)[O-].
What is the InChIKey of 2-(2-Nitrophenylthio)acetophenone?
The InChIKey is WGTPNGJGENUDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c16-13(11-6-2-1-3-7-11)10-19-14-9-5-4-8-12(14)15(17)18/h1-9H,10H2.
What are the key properties of 2-(2-Nitrophenylthio)acetophenone?
2-(2-Nitrophenylthio)acetophenone has a molecular weight of 273.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-Nitrophenylthio)acetophenone is sourced from PubChem (CID 4367929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).